Drug ID:   | NPD7238 |
Drug Name:   | |
Molecular Formula:   | C29H33NO4 |
Canonical SMILES:   | OCCOc1ccc(cc1c1ccc(c(c1)C(C)(C)C)N1CCCC1)c1ccc(cc1)C(=O)O |
Standard InCHI:   | InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) |
Standard InCHIKey:   | MFBCDACCJCDGBA-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.8081 | NPC100573 |
Intermediate Similarity | 0.8081 | NPC207873 |
Intermediate Similarity | 0.79 | NPC90185 |
Intermediate Similarity | 0.7707 | NPC217903 |
Intermediate Similarity | 0.7659 | NPC116178 |
Intermediate Similarity | 0.7629 | NPC474059 |
Intermediate Similarity | 0.76 | NPC471489 |
Intermediate Similarity | 0.7579 | NPC85613 |
Intermediate Similarity | 0.7565 | NPC276674 |
Intermediate Similarity | 0.7565 | NPC33902 |
Intermediate Similarity | 0.7538 | NPC17677 |
Intermediate Similarity | 0.7536 | NPC321166 |
Intermediate Similarity | 0.7525 | NPC207971 |
Intermediate Similarity | 0.7512 | NPC232600 |
Intermediate Similarity | 0.75 | NPC55470 |
Intermediate Similarity | 0.75 | NPC308943 |
Intermediate Similarity | 0.75 | NPC198160 |
Intermediate Similarity | 0.7488 | NPC127996 |
Intermediate Similarity | 0.7488 | NPC268077 |
Intermediate Similarity | 0.7487 | NPC320088 |
Intermediate Similarity | 0.7449 | NPC474904 |
Intermediate Similarity | 0.7437 | NPC303214 |
Intermediate Similarity | 0.7416 | NPC298449 |
Intermediate Similarity | 0.7402 | NPC87714 |
Intermediate Similarity | 0.7382 | NPC285941 |
Intermediate Similarity | 0.7371 | NPC329830 |
Intermediate Similarity | 0.7363 | NPC193906 |
Intermediate Similarity | 0.7363 | NPC23080 |
Intermediate Similarity | 0.7354 | NPC469722 |
Intermediate Similarity | 0.7343 | NPC85661 |
Intermediate Similarity | 0.7333 | NPC249405 |
Intermediate Similarity | 0.7327 | NPC5374 |
Intermediate Similarity | 0.7323 | NPC22476 |
Intermediate Similarity | 0.7321 | NPC119722 |
Intermediate Similarity | 0.7308 | NPC25961 |
Intermediate Similarity | 0.7306 | NPC5167 |
Intermediate Similarity | 0.7297 | NPC151171 |
Intermediate Similarity | 0.7295 | NPC46679 |
Intermediate Similarity | 0.7292 | NPC127082 |
Intermediate Similarity | 0.7277 | NPC288110 |
Intermediate Similarity | 0.7277 | NPC71124 |
Intermediate Similarity | 0.7273 | NPC312531 |
Intermediate Similarity | 0.7269 | NPC115588 |
Intermediate Similarity | 0.7268 | NPC190461 |
Intermediate Similarity | 0.7264 | NPC162653 |
Intermediate Similarity | 0.726 | NPC475133 |
Intermediate Similarity | 0.726 | NPC121510 |
Intermediate Similarity | 0.726 | NPC171882 |
Intermediate Similarity | 0.7258 | NPC93653 |
Intermediate Similarity | 0.725 | NPC471825 |
Intermediate Similarity | 0.7246 | NPC222561 |
Intermediate Similarity | 0.7238 | NPC91234 |
Intermediate Similarity | 0.7236 | NPC203628 |
Intermediate Similarity | 0.7225 | NPC269449 |
Intermediate Similarity | 0.722 | NPC15987 |
Intermediate Similarity | 0.7219 | NPC199737 |
Intermediate Similarity | 0.7216 | NPC283810 |
Intermediate Similarity | 0.7194 | NPC179704 |
Intermediate Similarity | 0.719 | NPC186569 |
Intermediate Similarity | 0.719 | NPC61731 |
Intermediate Similarity | 0.7183 | NPC126556 |
Intermediate Similarity | 0.7176 | NPC148124 |
Intermediate Similarity | 0.7172 | NPC21425 |
Intermediate Similarity | 0.7164 | NPC254957 |
Intermediate Similarity | 0.7163 | NPC170101 |
Intermediate Similarity | 0.7162 | NPC160113 |
Intermediate Similarity | 0.7162 | NPC476220 |
Intermediate Similarity | 0.715 | NPC38961 |
Intermediate Similarity | 0.715 | NPC475147 |
Intermediate Similarity | 0.7143 | NPC299582 |
Intermediate Similarity | 0.7136 | NPC478048 |
Intermediate Similarity | 0.7136 | NPC475223 |
Intermediate Similarity | 0.713 | NPC154922 |
Intermediate Similarity | 0.713 | NPC99724 |
Intermediate Similarity | 0.7128 | NPC287588 |
Intermediate Similarity | 0.7123 | NPC248903 |
Intermediate Similarity | 0.7123 | NPC124658 |
Intermediate Similarity | 0.7123 | NPC227361 |
Intermediate Similarity | 0.7116 | NPC256422 |
Intermediate Similarity | 0.7116 | NPC222046 |
Intermediate Similarity | 0.7109 | NPC87413 |
Intermediate Similarity | 0.7108 | NPC234933 |
Intermediate Similarity | 0.7104 | NPC144691 |
Intermediate Similarity | 0.7103 | NPC321226 |
Intermediate Similarity | 0.7103 | NPC180210 |
Intermediate Similarity | 0.7103 | NPC478046 |
Intermediate Similarity | 0.7103 | NPC328856 |
Intermediate Similarity | 0.7103 | NPC314914 |
Intermediate Similarity | 0.7103 | NPC478047 |
Intermediate Similarity | 0.7101 | NPC246983 |
Intermediate Similarity | 0.7101 | NPC475448 |
Intermediate Similarity | 0.71 | NPC5630 |
Intermediate Similarity | 0.7092 | NPC288305 |
Intermediate Similarity | 0.7089 | NPC290227 |
Intermediate Similarity | 0.7089 | NPC189661 |
Intermediate Similarity | 0.7083 | NPC112336 |
Intermediate Similarity | 0.7083 | NPC174760 |
Intermediate Similarity | 0.7083 | NPC474814 |
Intermediate Similarity | 0.7083 | NPC471604 |
Intermediate Similarity | 0.7081 | NPC261322 |
Intermediate Similarity | 0.7081 | NPC478075 |
Intermediate Similarity | 0.7079 | NPC302001 |
Intermediate Similarity | 0.7079 | NPC78284 |
Intermediate Similarity | 0.7078 | NPC476436 |
Intermediate Similarity | 0.7078 | NPC26928 |
Intermediate Similarity | 0.7077 | NPC474815 |
Intermediate Similarity | 0.707 | NPC284236 |
Intermediate Similarity | 0.707 | NPC316368 |
Intermediate Similarity | 0.7065 | NPC1820 |
Intermediate Similarity | 0.7059 | NPC44606 |
Intermediate Similarity | 0.7056 | NPC234772 |
Intermediate Similarity | 0.7056 | NPC99723 |
Intermediate Similarity | 0.7056 | NPC240684 |
Intermediate Similarity | 0.7051 | NPC128476 |
Intermediate Similarity | 0.7047 | NPC41689 |
Intermediate Similarity | 0.7045 | NPC473458 |
Intermediate Similarity | 0.7035 | NPC476258 |
Intermediate Similarity | 0.7035 | NPC304837 |
Intermediate Similarity | 0.703 | NPC114039 |
Intermediate Similarity | 0.703 | NPC473004 |
Intermediate Similarity | 0.703 | NPC206109 |
Intermediate Similarity | 0.7024 | NPC311054 |
Intermediate Similarity | 0.7024 | NPC112752 |
Intermediate Similarity | 0.7018 | NPC251071 |
Intermediate Similarity | 0.7015 | NPC166979 |
Intermediate Similarity | 0.701 | NPC255787 |
Intermediate Similarity | 0.7005 | NPC150239 |
Remote Similarity | 0.6995 | NPC470481 |
Remote Similarity | 0.6995 | NPC470482 |
Remote Similarity | 0.699 | NPC90358 |
Remote Similarity | 0.699 | NPC107828 |
Remote Similarity | 0.6986 | NPC313112 |
Remote Similarity | 0.6986 | NPC14339 |
Remote Similarity | 0.6986 | NPC301292 |
Remote Similarity | 0.698 | NPC28510 |
Remote Similarity | 0.6976 | NPC472191 |
Remote Similarity | 0.6974 | NPC113455 |
Remote Similarity | 0.6972 | NPC198503 |
Remote Similarity | 0.6972 | NPC280799 |
Remote Similarity | 0.6965 | NPC477186 |
Remote Similarity | 0.6963 | NPC30749 |
Remote Similarity | 0.6961 | NPC21483 |
Remote Similarity | 0.6961 | NPC198205 |
Remote Similarity | 0.6957 | NPC67904 |
Remote Similarity | 0.6955 | NPC19175 |
Remote Similarity | 0.6952 | NPC26601 |
Remote Similarity | 0.6952 | NPC246140 |
Remote Similarity | 0.6952 | NPC195787 |
Remote Similarity | 0.6948 | NPC295479 |
Remote Similarity | 0.6948 | NPC220241 |
Remote Similarity | 0.6944 | NPC169402 |
Remote Similarity | 0.6942 | NPC100863 |
Remote Similarity | 0.6934 | NPC477160 |
Remote Similarity | 0.693 | NPC475844 |
Remote Similarity | 0.6927 | NPC233650 |
Remote Similarity | 0.6923 | NPC136573 |
Remote Similarity | 0.6923 | NPC176371 |
Remote Similarity | 0.692 | NPC476429 |
Remote Similarity | 0.6919 | NPC4687 |
Remote Similarity | 0.6919 | NPC212123 |
Remote Similarity | 0.6916 | NPC305542 |
Remote Similarity | 0.6912 | NPC247803 |
Remote Similarity | 0.6911 | NPC143328 |
Remote Similarity | 0.6907 | NPC210140 |
Remote Similarity | 0.6902 | NPC290038 |
Remote Similarity | 0.6895 | NPC7560 |
Remote Similarity | 0.6895 | NPC478159 |
Remote Similarity | 0.6895 | NPC478161 |
Remote Similarity | 0.6893 | NPC198390 |
Remote Similarity | 0.6892 | NPC13249 |
Remote Similarity | 0.6892 | NPC471513 |
Remote Similarity | 0.6891 | NPC134858 |
Remote Similarity | 0.689 | NPC288759 |
Remote Similarity | 0.6888 | NPC227683 |
Remote Similarity | 0.6887 | NPC39679 |
Remote Similarity | 0.6884 | NPC32154 |
Remote Similarity | 0.6883 | NPC120239 |
Remote Similarity | 0.6882 | NPC66991 |
Remote Similarity | 0.6881 | NPC477998 |
Remote Similarity | 0.6881 | NPC162694 |
Remote Similarity | 0.6878 | NPC230313 |
Remote Similarity | 0.6875 | NPC24954 |
Remote Similarity | 0.6875 | NPC25897 |
Remote Similarity | 0.6875 | NPC472299 |
Remote Similarity | 0.6875 | NPC127178 |
Remote Similarity | 0.6872 | NPC476500 |
Remote Similarity | 0.6869 | NPC241704 |
Remote Similarity | 0.6863 | NPC226708 |
Remote Similarity | 0.6862 | NPC140133 |
Remote Similarity | 0.6857 | NPC41216 |
Remote Similarity | 0.6857 | NPC159101 |
Remote Similarity | 0.6856 | NPC469915 |
Remote Similarity | 0.6854 | NPC46990 |
Remote Similarity | 0.6853 | NPC9475 |
Remote Similarity | 0.6852 | NPC116238 |
Remote Similarity | 0.6849 | NPC476069 |
Remote Similarity | 0.6849 | NPC10653 |
Remote Similarity | 0.6849 | NPC318525 |
Remote Similarity | 0.6845 | NPC95526 |
Remote Similarity | 0.6842 | NPC186063 |
Molecular Weight   | 459.24 |
ALogP   | 0.1856 |
MLogP   | 4.1 |
XLogP   | 7.552 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 13 |
TPSA   | 70 |
RO5 Violation   | 1 |