NPASS Compound

Structure

CID324933 OpenBabel06191716182D 174188 0 0 1 0 0 0 0 0999 V2000 17.3829 -13.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1545 -8.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2173 -5.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1725 -13.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2291 5.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3829 -3.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2644 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 5.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -3.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -3.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2510 -12.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6780 -8.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 -13.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -6.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6623 -7.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2016 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -4.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3829 -10.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2173 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -3.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3829 -9.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6937 -7.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -5.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 -11.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 -5.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0877 -9.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 4.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 8.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7863 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7251 -5.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1882 -13.7448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2291 4.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3829 -4.6577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7723 -4.2009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4881 5.6710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2621 -4.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 -9.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -1.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7863 0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0109 5.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1159 1.4267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9318 8.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6718 1.4764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5573 1.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7048 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7048 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2621 1.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5573 -2.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6960 -14.5972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0815 4.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2353 -5.1499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9339 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7069 6.0440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3706 2.3775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6278 9.4328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6718 0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7117 -14.5972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4521 6.9947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8194 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0815 3.4450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2353 -6.1342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6746 3.0735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7723 -5.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0815 0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5049 8.9859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9670 0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5014 7.2495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2196 -13.7448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7880 -5.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5866 5.1615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2644 -5.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7921 6.3670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8414 6.1122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2291 2.9529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7239 2.8187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3829 -6.6263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7408 -5.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -3.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 -8.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0815 1.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9670 1.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3509 8.0137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1946 6.5535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2826 4.4655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7117 -12.8923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2958 -5.0533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3767 3.4450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4691 1.8680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5304 -6.1342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0088 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 -12.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8194 -5.9058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6780 -7.6106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5573 0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8524 0.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7048 -0.9843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4097 -5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0877 -10.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 4.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 0.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 9.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6388 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 0.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1882 -15.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9339 4.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0877 -4.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9339 -0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 5.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 2.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 10.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2196 -15.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 7.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 -0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9339 2.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0877 -6.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 4.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2644 -6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2291 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 9.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1145 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 8.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 -13.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2487 -6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -4.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0877 -7.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 -0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9339 1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 2.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6960 -12.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3767 4.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5304 -5.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 4.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7880 -4.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 5.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 7.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -2.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1145 1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2487 -5.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3829 -7.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 7.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 6.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2291 1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 3.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2196 -12.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3115 -5.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6780 -6.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 48 1 0 0 0 0 10110 1 0 0 0 0 11110 1 0 0 0 0 12111 1 0 0 0 0 13111 1 0 0 0 0 18116 1 0 0 0 0 20112 1 0 0 0 0 21113 1 0 0 0 0 22114 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 25 35 1 0 0 0 0 26 48 2 0 0 0 0 27 54 2 0 0 0 0 28 55 2 0 0 0 0 29 30 1 0 0 0 0 29 56 2 0 0 0 0 30 64 1 0 0 0 0 31 37 1 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33114 1 0 0 0 0 34113 1 0 0 0 0 35112 1 0 0 0 0 36115 1 0 0 0 0 37116 1 0 0 0 0 38 57 1 0 0 0 0 38110 1 0 0 0 0 39 65 1 0 0 0 0 39117 1 0 0 0 0 40 67 1 0 0 0 0 40118 1 0 0 0 0 41 54 1 0 0 0 0 41119 1 0 0 0 0 42 55 1 0 0 0 0 42120 1 0 0 0 0 43121 1 0 0 0 0 44122 1 0 0 0 0 45123 1 0 0 0 0 46 58 1 0 0 0 0 46152 1 0 0 0 0 47153 1 0 0 0 0 48 96 1 0 0 0 0 49 5 1 6 0 0 0 49 68 1 0 0 0 0 49154 1 0 0 0 0 50 6 1 1 0 0 0 50 69 1 0 0 0 0 50155 1 0 0 0 0 51 7 1 6 0 0 0 51 70 1 0 0 0 0 51156 1 0 0 0 0 52 8 1 6 0 0 0 52 90 1 0 0 0 0 52158 1 0 0 0 0 53 9 1 6 0 0 0 53 91 1 0 0 0 0 53157 1 0 0 0 0 54 97 1 0 0 0 0 55 98 1 0 0 0 0 56 57 1 0 0 0 0 56117 1 0 0 0 0 57118 1 1 0 0 0 58 71 1 0 0 0 0 58124 1 6 0 0 0 59 43 1 6 0 0 0 59 72 1 0 0 0 0 59159 1 0 0 0 0 60 44 1 1 0 0 0 60 73 1 0 0 0 0 60161 1 0 0 0 0 61 45 1 1 0 0 0 61 74 1 0 0 0 0 61160 1 0 0 0 0 62 47 1 1 0 0 0 62 75 1 0 0 0 0 62162 1 0 0 0 0 63111 1 0 0 0 0 63115 1 6 0 0 0 64115 1 6 0 0 0 64116 1 0 0 0 0 65118 1 1 0 0 0 65125 1 0 0 0 0 66111 1 0 0 0 0 66164 1 6 0 0 0 67110 1 0 0 0 0 67163 1 6 0 0 0 68 76 1 0 0 0 0 68126 1 1 0 0 0 69 79 1 0 0 0 0 69127 1 1 0 0 0 70 80 1 0 0 0 0 70128 1 1 0 0 0 71 83 1 0 0 0 0 71129 1 1 0 0 0 72 77 1 0 0 0 0 72130 1 1 0 0 0 73 81 1 0 0 0 0 73131 1 6 0 0 0 74 84 1 0 0 0 0 74132 1 6 0 0 0 75 78 1 0 0 0 0 75133 1 6 0 0 0 76 87 1 0 0 0 0 76134 1 6 0 0 0 77 86 1 0 0 0 0 77135 1 6 0 0 0 78 85 1 0 0 0 0 78136 1 1 0 0 0 79 93 1 0 0 0 0 79137 1 1 0 0 0 80 95 1 0 0 0 0 80138 1 6 0 0 0 81 94 1 0 0 0 0 81139 1 1 0 0 0 82 88 1 0 0 0 0 82 90 1 0 0 0 0 82140 1 6 0 0 0 83 99 1 0 0 0 0 83141 1 6 0 0 0 84101 1 0 0 0 0 84142 1 1 0 0 0 85100 1 0 0 0 0 85143 1 6 0 0 0 86102 1 0 0 0 0 86144 1 1 0 0 0 87104 1 0 0 0 0 87145 1 1 0 0 0 88105 1 0 0 0 0 88146 1 1 0 0 0 89 92 1 0 0 0 0 89103 1 0 0 0 0 89147 1 6 0 0 0 90165 1 1 0 0 0 91 92 1 0 0 0 0 91167 1 1 0 0 0 92168 1 6 0 0 0 93106 1 0 0 0 0 93169 1 6 0 0 0 94107 1 0 0 0 0 94170 1 6 0 0 0 95108 1 0 0 0 0 95166 1 1 0 0 0 96148 2 0 0 0 0 96165 1 0 0 0 0 97149 2 0 0 0 0 97163 1 0 0 0 0 98150 2 0 0 0 0 98166 1 0 0 0 0 99152 1 0 0 0 0 99169 1 1 0 0 0 100162 1 0 0 0 0 100164 1 1 0 0 0 101160 1 0 0 0 0 101167 1 6 0 0 0 102159 1 0 0 0 0 102168 1 6 0 0 0 103157 1 0 0 0 0 103170 1 1 0 0 0 104154 1 0 0 0 0 104172 1 6 0 0 0 105158 1 0 0 0 0 105173 1 6 0 0 0 106153 1 1 0 0 0 106155 1 0 0 0 0 107161 1 0 0 0 0 107171 1 1 0 0 0 108156 1 0 0 0 0 108174 1 6 0 0 0 109151 2 0 0 0 0 109171 1 0 0 0 0 112 14 1 1 0 0 0 112172 1 0 0 0 0 113 15 1 1 0 0 0 113173 1 0 0 0 0 114 16 1 1 0 0 0 114174 1 0 0 0 0 115 17 1 6 0 0 0 116117 1 1 0 0 0 117 19 1 1 0 0 0 118109 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	2499.17
Volume:	2384.387
LogP:	2.158
LogD:	0.907
LogS:	-1.99
# Rotatable Bonds:	48
TPSA:	867.24
# H-Bond Aceptor:	56
# H-Bond Donor:	29
# Rings:	15
# Heavy Atoms:	56

MedChem Properties

QED Drug-Likeness Score:	0.012
Synthetic Accessibility Score:	9.231
Fsp3:	0.847
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.887
MDCK Permeability:	0.017777567729353905
Pgp-inhibitor:	0.001
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.721
Plasma Protein Binding (PPB):	32.14408493041992%
Volume Distribution (VD):	-1.11
Pgp-substrate:	17.45604705810547%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.078
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.048
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.002
CYP3A4-inhibitor:	0.095
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-3.129
Half-life (T1/2):	0.719

ADMET: Toxicity

hERG Blockers:	0.122
Human Hepatotoxicity (H-HT):	0.156
Drug-inuced Liver Injury (DILI):	0.017
AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.004
Maximum Recommended Daily Dose:	0.073
Skin Sensitization:	0.031
Carcinogencity:	0.005
Eye Corrosion:	0.003
Eye Irritation:	0.001
Respiratory Toxicity:	0.038

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC324933

Natural Product ID:	NPC324933
*Common Name:**	Albizoside A
IUPAC Name:	[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms:
Standard InCHIKey:	HURMKHBJYJPKHH-UTEFUEFASA-N
Standard InCHI:	InChI=1S/C118H186O56/c1-20-112(14,172-104-87(145)76(134)68(126)49(5)154-104)35-25-28-55(42-120)98(150)166-95-80(138)70(128)51(7)156-108(95)174-114(16,22-3)33-23-26-48(4)96(148)165-90-52(8)158-105(88(146)82(90)140)173-113(15,21-2)34-24-27-54(41-119)97(149)163-67-40-118(109(151)171-107-94(81(139)73(131)60(44-122)161-107)170-103-89(147)92(168-102-86(144)77(135)72(130)59(43-121)159-102)91(53(9)157-103)167-101-84(142)74(132)61(45-123)160-101)57(38-110(67,10)11)56-29-30-64-115(17)36-32-66(111(12,13)63(115)31-37-116(64,18)117(56,19)39-65(118)125)164-100-85(143)78(136)75(133)62(162-100)47-153-106-93(79(137)69(127)50(6)155-106)169-99-83(141)71(129)58(124)46-152-99/h20-22,26-29,49-53,57-95,99-108,119-147H,1-3,23-25,30-47H2,4-19H3/b48-26+,54-27+,55-28+/t49-,50-,51-,52-,53+,57+,58-,59-,60-,61+,62-,63+,64-,65-,66+,67+,68-,69+,70-,71+,72-,73-,74+,75-,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,99+,100+,101+,102+,103+,104+,105+,106-,107+,108+,112-,113-,114-,115+,116-,117-,118-/m1/s1
SMILES:	CC1C(C(C(C(O1)OC(C)(CCC=C(CO)C(=O)OC2C(C(C(OC2OC(C)(CCC=C(C)C(=O)OC3C(OC(C(C3O)O)OC(C)(CCC=C(CO)C(=O)OC4CC5(C(CC4(C)C)C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)C)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)C)O)O)C=C)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL564590
PubChem CID:	42639814
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1500	Albizia chinensis	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[19256478]
NPO1500	Albizia chinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	5
Others	1

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	5600.0	nM	PMID[517487]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	2600.0	nM	PMID[517487]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	1600.0	nM	PMID[517487]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1900.0	nM	PMID[517487]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	1300.0	nM	PMID[517487]
NPT27	Others	Unspecified		HC50	=	0.4	uM	PMID[517487]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC324933 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	284
0.1-0.2	1580
0.2-0.3	4462
0.3-0.4	8075
0.4-0.5	11829
0.5-0.6	7879
0.6-0.7	5005
0.7-0.8	2329
0.8-0.85	625
0.85-0.9	537
0.9-0.95	59
0.95-1	33

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475177
1.0	High Similarity	NPC322904
1.0	High Similarity	NPC233223
1.0	High Similarity	NPC475444
1.0	High Similarity	NPC473679
1.0	High Similarity	NPC196874
1.0	High Similarity	NPC183816
1.0	High Similarity	NPC319719
0.9917	High Similarity	NPC43589
0.9917	High Similarity	NPC300655
0.9917	High Similarity	NPC222951
0.9917	High Similarity	NPC311178
0.975	High Similarity	NPC220838
0.975	High Similarity	NPC472269
0.975	High Similarity	NPC472270
0.975	High Similarity	NPC472268
0.975	High Similarity	NPC45606
0.975	High Similarity	NPC112492
0.975	High Similarity	NPC23020
0.9583	High Similarity	NPC297950
0.9344	High Similarity	NPC470516
0.9091	High Similarity	NPC293031
0.9091	High Similarity	NPC68767
0.9091	High Similarity	NPC51099
0.9091	High Similarity	NPC275225
0.9083	High Similarity	NPC207738
0.9048	High Similarity	NPC476776
0.9048	High Similarity	NPC312650
0.9048	High Similarity	NPC478154
0.904	High Similarity	NPC47995
0.904	High Similarity	NPC265841
0.9008	High Similarity	NPC473645
0.9008	High Similarity	NPC37860
0.9008	High Similarity	NPC144644
0.9008	High Similarity	NPC476127
0.9008	High Similarity	NPC473130
0.9008	High Similarity	NPC110385
0.9008	High Similarity	NPC267694
0.9008	High Similarity	NPC153673
0.9008	High Similarity	NPC476150
0.9008	High Similarity	NPC268184
0.9008	High Similarity	NPC142151
0.9	High Similarity	NPC105800
0.9	High Similarity	NPC232237
0.8984	High Similarity	NPC110700
0.8984	High Similarity	NPC279915
0.8976	High Similarity	NPC478151
0.8976	High Similarity	NPC476779
0.8976	High Similarity	NPC225791
0.8968	High Similarity	NPC476775
0.8968	High Similarity	NPC478155
0.8968	High Similarity	NPC271610
0.8968	High Similarity	NPC25998
0.8968	High Similarity	NPC476780
0.8968	High Similarity	NPC476774
0.896	High Similarity	NPC470475
0.896	High Similarity	NPC470476
0.8926	High Similarity	NPC470915
0.8926	High Similarity	NPC470911
0.8926	High Similarity	NPC470517
0.8926	High Similarity	NPC477464
0.8926	High Similarity	NPC471577
0.8917	High Similarity	NPC220160
0.8917	High Similarity	NPC104137
0.8917	High Similarity	NPC191827
0.8917	High Similarity	NPC473452
0.8917	High Similarity	NPC470876
0.8917	High Similarity	NPC69811
0.8917	High Similarity	NPC286457
0.8917	High Similarity	NPC123522
0.8917	High Similarity	NPC475209
0.8917	High Similarity	NPC309223
0.8917	High Similarity	NPC102505
0.8917	High Similarity	NPC473824
0.8917	High Similarity	NPC33012
0.8917	High Similarity	NPC475119
0.8917	High Similarity	NPC8524
0.8917	High Similarity	NPC475514
0.8917	High Similarity	NPC85154
0.8906	High Similarity	NPC476778
0.8906	High Similarity	NPC476777
0.8898	High Similarity	NPC71391
0.8898	High Similarity	NPC478152
0.8898	High Similarity	NPC277212
0.8898	High Similarity	NPC478153
0.8898	High Similarity	NPC30279
0.8898	High Similarity	NPC473918
0.8898	High Similarity	NPC46823
0.8898	High Similarity	NPC192765
0.8898	High Similarity	NPC478150
0.8898	High Similarity	NPC178264
0.8889	High Similarity	NPC472267
0.8889	High Similarity	NPC252289
0.8889	High Similarity	NPC107536
0.8889	High Similarity	NPC88311
0.8889	High Similarity	NPC115656
0.8889	High Similarity	NPC470518
0.8889	High Similarity	NPC97918
0.8889	High Similarity	NPC11577
0.8889	High Similarity	NPC252657
0.8889	High Similarity	NPC141600
0.8889	High Similarity	NPC305793
0.8889	High Similarity	NPC280029
0.8889	High Similarity	NPC1314
0.8889	High Similarity	NPC273878
0.8889	High Similarity	NPC269484
0.8889	High Similarity	NPC244296
0.8889	High Similarity	NPC82380
0.8889	High Similarity	NPC9470
0.8889	High Similarity	NPC477196
0.8852	High Similarity	NPC476991
0.8843	High Similarity	NPC471548
0.8843	High Similarity	NPC470515
0.8843	High Similarity	NPC475899
0.8843	High Similarity	NPC36831
0.8843	High Similarity	NPC237191
0.8833	High Similarity	NPC75287
0.8833	High Similarity	NPC305267
0.8833	High Similarity	NPC51465
0.8833	High Similarity	NPC291903
0.8833	High Similarity	NPC37134
0.8833	High Similarity	NPC26626
0.8833	High Similarity	NPC288205
0.8833	High Similarity	NPC476992
0.8828	High Similarity	NPC316915
0.8819	High Similarity	NPC478064
0.8819	High Similarity	NPC475377
0.8819	High Similarity	NPC478065
0.8819	High Similarity	NPC172374
0.8819	High Similarity	NPC477197
0.8819	High Similarity	NPC329993
0.8819	High Similarity	NPC262796
0.8819	High Similarity	NPC264566
0.8819	High Similarity	NPC134914
0.8819	High Similarity	NPC301639
0.8819	High Similarity	NPC475167
0.8819	High Similarity	NPC45346
0.8819	High Similarity	NPC476074
0.8819	High Similarity	NPC173435
0.881	High Similarity	NPC477192
0.881	High Similarity	NPC477194
0.881	High Similarity	NPC477193
0.881	High Similarity	NPC477191
0.88	High Similarity	NPC470218
0.878	High Similarity	NPC170084
0.878	High Similarity	NPC476204
0.878	High Similarity	NPC477463
0.877	High Similarity	NPC51564
0.877	High Similarity	NPC25663
0.877	High Similarity	NPC473386
0.877	High Similarity	NPC470914
0.877	High Similarity	NPC135849
0.876	High Similarity	NPC474483
0.876	High Similarity	NPC148417
0.876	High Similarity	NPC136768
0.876	High Similarity	NPC471580
0.876	High Similarity	NPC471547
0.876	High Similarity	NPC110633
0.876	High Similarity	NPC473405
0.876	High Similarity	NPC68175
0.876	High Similarity	NPC300419
0.875	High Similarity	NPC475160
0.875	High Similarity	NPC54636
0.875	High Similarity	NPC76972
0.875	High Similarity	NPC224381
0.875	High Similarity	NPC123199
0.875	High Similarity	NPC227551
0.875	High Similarity	NPC473714
0.875	High Similarity	NPC471550
0.875	High Similarity	NPC469782
0.875	High Similarity	NPC43550
0.875	High Similarity	NPC305981
0.875	High Similarity	NPC65105
0.875	High Similarity	NPC293330
0.875	High Similarity	NPC71065
0.875	High Similarity	NPC119592
0.875	High Similarity	NPC298034
0.875	High Similarity	NPC57484
0.875	High Similarity	NPC41061
0.875	High Similarity	NPC236638
0.875	High Similarity	NPC475140
0.875	High Similarity	NPC161717
0.875	High Similarity	NPC309907
0.875	High Similarity	NPC67857
0.875	High Similarity	NPC79643
0.875	High Similarity	NPC477195
0.875	High Similarity	NPC202828
0.875	High Similarity	NPC60557
0.875	High Similarity	NPC100639
0.875	High Similarity	NPC475486
0.875	High Similarity	NPC261506
0.875	High Similarity	NPC294453
0.875	High Similarity	NPC70809
0.875	High Similarity	NPC231240
0.875	High Similarity	NPC476068
0.875	High Similarity	NPC204414
0.875	High Similarity	NPC164389
0.875	High Similarity	NPC250247
0.875	High Similarity	NPC471385
0.875	High Similarity	NPC4328

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC324933 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	1724
0.2-0.3	3829
0.3-0.4	2177
0.4-0.5	653
0.5-0.6	314
0.6-0.7	155
0.7-0.8	26
0.8-0.85	17
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8492	Intermediate Similarity	NPD8328	Phase 3
0.848	Intermediate Similarity	NPD8516	Approved
0.848	Intermediate Similarity	NPD8517	Approved
0.848	Intermediate Similarity	NPD8515	Approved
0.8333	Intermediate Similarity	NPD8513	Phase 3
0.8211	Intermediate Similarity	NPD8133	Approved
0.811	Intermediate Similarity	NPD8377	Approved
0.811	Intermediate Similarity	NPD8294	Approved
0.8099	Intermediate Similarity	NPD6686	Approved
0.8047	Intermediate Similarity	NPD8379	Approved
0.8047	Intermediate Similarity	NPD8335	Approved
0.8047	Intermediate Similarity	NPD8380	Approved
0.8047	Intermediate Similarity	NPD8378	Approved
0.8047	Intermediate Similarity	NPD8296	Approved
0.803	Intermediate Similarity	NPD7319	Approved
0.8016	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD7507	Approved
0.7907	Intermediate Similarity	NPD8033	Approved
0.7903	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.782	Intermediate Similarity	NPD7736	Approved
0.7769	Intermediate Similarity	NPD7503	Approved
0.7742	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7734	Intermediate Similarity	NPD7115	Discovery
0.7674	Intermediate Similarity	NPD7328	Approved
0.7674	Intermediate Similarity	NPD7327	Approved
0.7615	Intermediate Similarity	NPD7516	Approved
0.7444	Intermediate Similarity	NPD6370	Approved
0.744	Intermediate Similarity	NPD6412	Phase 2
0.7438	Intermediate Similarity	NPD4225	Approved
0.7353	Intermediate Similarity	NPD8074	Phase 3
0.7353	Intermediate Similarity	NPD8293	Discontinued
0.7333	Intermediate Similarity	NPD7492	Approved
0.7293	Intermediate Similarity	NPD6054	Approved
0.7279	Intermediate Similarity	NPD6616	Approved
0.7236	Intermediate Similarity	NPD7640	Approved
0.7236	Intermediate Similarity	NPD7639	Approved
0.7226	Intermediate Similarity	NPD7078	Approved
0.7213	Intermediate Similarity	NPD7902	Approved
0.7188	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD6319	Approved
0.7154	Intermediate Similarity	NPD7638	Approved
0.7132	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD6015	Approved
0.7111	Intermediate Similarity	NPD6016	Approved
0.7109	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7748	Approved
0.7059	Intermediate Similarity	NPD5988	Approved
0.7037	Intermediate Similarity	NPD6059	Approved
0.7023	Intermediate Similarity	NPD6882	Approved
0.7023	Intermediate Similarity	NPD8297	Approved
0.7016	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD7900	Approved
0.6967	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD7515	Phase 2
0.694	Remote Similarity	NPD6009	Approved
0.6899	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4632	Approved
0.6818	Remote Similarity	NPD6649	Approved
0.6818	Remote Similarity	NPD6650	Approved
0.6769	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD6371	Approved
0.6719	Remote Similarity	NPD7632	Discontinued
0.6718	Remote Similarity	NPD6881	Approved
0.6718	Remote Similarity	NPD6899	Approved
0.6692	Remote Similarity	NPD8130	Phase 1
0.6667	Remote Similarity	NPD6372	Approved
0.6667	Remote Similarity	NPD6373	Approved
0.6643	Remote Similarity	NPD6067	Discontinued
0.6641	Remote Similarity	NPD5344	Discontinued
0.6641	Remote Similarity	NPD5697	Approved
0.6619	Remote Similarity	NPD6921	Approved
0.6617	Remote Similarity	NPD6883	Approved
0.6617	Remote Similarity	NPD4634	Approved
0.6617	Remote Similarity	NPD7290	Approved
0.6617	Remote Similarity	NPD7102	Approved
0.6585	Remote Similarity	NPD46	Approved
0.6585	Remote Similarity	NPD6698	Approved
0.6573	Remote Similarity	NPD6033	Approved
0.6567	Remote Similarity	NPD6847	Approved
0.6567	Remote Similarity	NPD6869	Approved
0.6567	Remote Similarity	NPD6617	Approved
0.6565	Remote Similarity	NPD5739	Approved
0.6565	Remote Similarity	NPD7128	Approved
0.6565	Remote Similarity	NPD6675	Approved
0.6565	Remote Similarity	NPD6402	Approved
0.6554	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD6013	Approved
0.6541	Remote Similarity	NPD6012	Approved
0.6541	Remote Similarity	NPD6014	Approved
0.6532	Remote Similarity	NPD8034	Phase 2
0.6532	Remote Similarity	NPD8035	Phase 2
0.6525	Remote Similarity	NPD7830	Approved
0.6525	Remote Similarity	NPD7829	Approved
0.6525	Remote Similarity	NPD7604	Phase 2
0.6503	Remote Similarity	NPD8448	Approved
0.65	Remote Similarity	NPD5983	Phase 2
0.6494	Remote Similarity	NPD7625	Phase 1
0.6488	Remote Similarity	NPD7799	Discontinued
0.6483	Remote Similarity	NPD8391	Approved
0.6483	Remote Similarity	NPD8390	Approved
0.6483	Remote Similarity	NPD8392	Approved
0.6466	Remote Similarity	NPD6011	Approved
0.6466	Remote Similarity	NPD7320	Approved
0.6462	Remote Similarity	NPD5211	Phase 2
0.6446	Remote Similarity	NPD1694	Approved
0.6439	Remote Similarity	NPD6008	Approved
0.6434	Remote Similarity	NPD8451	Approved
0.6434	Remote Similarity	NPD6336	Discontinued
0.64	Remote Similarity	NPD7983	Approved
0.6391	Remote Similarity	NPD5701	Approved
0.637	Remote Similarity	NPD5956	Approved
0.6364	Remote Similarity	NPD5141	Approved
0.6364	Remote Similarity	NPD8340	Approved
0.6364	Remote Similarity	NPD8299	Approved
0.6364	Remote Similarity	NPD8341	Approved
0.6364	Remote Similarity	NPD8342	Approved
0.6349	Remote Similarity	NPD5778	Approved
0.6349	Remote Similarity	NPD5779	Approved
0.6349	Remote Similarity	NPD8171	Discontinued
0.6349	Remote Similarity	NPD6399	Phase 3
0.6341	Remote Similarity	NPD3573	Approved
0.6327	Remote Similarity	NPD7260	Phase 2
0.632	Remote Similarity	NPD7838	Discovery
0.6308	Remote Similarity	NPD5286	Approved
0.6308	Remote Similarity	NPD5285	Approved
0.6308	Remote Similarity	NPD6648	Approved
0.6308	Remote Similarity	NPD4696	Approved
0.6294	Remote Similarity	NPD7642	Approved
0.6279	Remote Similarity	NPD6084	Phase 2
0.6279	Remote Similarity	NPD6083	Phase 2
0.6277	Remote Similarity	NPD6053	Discontinued
0.627	Remote Similarity	NPD6079	Approved
0.627	Remote Similarity	NPD6411	Approved
0.6264	Remote Similarity	NPD8313	Approved
0.6264	Remote Similarity	NPD8312	Approved
0.626	Remote Similarity	NPD3618	Phase 1
0.625	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD8450	Suspended
0.6241	Remote Similarity	NPD7101	Approved
0.6241	Remote Similarity	NPD7100	Approved
0.6233	Remote Similarity	NPD8337	Approved
0.6233	Remote Similarity	NPD8336	Approved
0.6212	Remote Similarity	NPD5225	Approved
0.6212	Remote Similarity	NPD5226	Approved
0.6212	Remote Similarity	NPD5224	Approved
0.6212	Remote Similarity	NPD4633	Approved
0.6204	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.619	Remote Similarity	NPD5785	Approved
0.6179	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD8338	Approved
0.6174	Remote Similarity	NPD8449	Approved
0.6172	Remote Similarity	NPD5282	Discontinued
0.617	Remote Similarity	NPD6335	Approved
0.6165	Remote Similarity	NPD5174	Approved
0.6165	Remote Similarity	NPD5175	Approved
0.6163	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.616	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD4755	Approved
0.6154	Remote Similarity	NPD8444	Approved
0.6143	Remote Similarity	NPD6274	Approved
0.6142	Remote Similarity	NPD7637	Suspended
0.6136	Remote Similarity	NPD8407	Phase 2
0.6136	Remote Similarity	NPD5223	Approved
0.6129	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD6101	Approved
0.6111	Remote Similarity	NPD5328	Approved
0.6107	Remote Similarity	NPD5696	Approved
0.6103	Remote Similarity	NPD4730	Approved
0.6103	Remote Similarity	NPD4729	Approved
0.6099	Remote Similarity	NPD6317	Approved
0.6098	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD4202	Approved
0.6083	Remote Similarity	NPD7645	Phase 2
0.6077	Remote Similarity	NPD7839	Suspended
0.6077	Remote Similarity	NPD5221	Approved
0.6077	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD5222	Approved
0.6067	Remote Similarity	NPD6845	Suspended
0.6061	Remote Similarity	NPD4700	Approved
0.6057	Remote Similarity	NPD8368	Discontinued
0.6056	Remote Similarity	NPD6314	Approved
0.6056	Remote Similarity	NPD6313	Approved
0.6053	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.604	Remote Similarity	NPD6914	Discontinued
0.6031	Remote Similarity	NPD5173	Approved
0.6028	Remote Similarity	NPD6868	Approved
0.6022	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD5250	Approved
0.6014	Remote Similarity	NPD5251	Approved
0.6014	Remote Similarity	NPD5247	Approved
0.6014	Remote Similarity	NPD5248	Approved
0.6014	Remote Similarity	NPD5249	Phase 3
0.6012	Remote Similarity	NPD7228	Approved
0.6	Remote Similarity	NPD5330	Approved
0.6	Remote Similarity	NPD5695	Phase 3

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data