Drug ID:   | NPD4724 |
Drug Name:   | |
Molecular Formula:   | C21H29NO2 |
Canonical SMILES:   | CCC(Oc1cc(C)nc(c1C)Oc1c(C)cc(cc1C)C)CC |
Standard InCHI:   | InChI=1S/C21H29NO2/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3 |
Standard InCHIKey:   | ZSEJGVQTBLJRCQ-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 |
---|---|---|
High Similarity | 0.8623 | NPC283152 |
High Similarity | 0.8506 | NPC469390 |
Intermediate Similarity | 0.8352 | NPC141915 |
Intermediate Similarity | 0.8352 | NPC280964 |
Intermediate Similarity | 0.8352 | NPC114335 |
Intermediate Similarity | 0.8323 | NPC26872 |
Intermediate Similarity | 0.8276 | NPC61350 |
Intermediate Similarity | 0.8235 | NPC288943 |
Intermediate Similarity | 0.8171 | NPC26850 |
Intermediate Similarity | 0.8161 | NPC62069 |
Intermediate Similarity | 0.8101 | NPC79293 |
Intermediate Similarity | 0.8101 | NPC279401 |
Intermediate Similarity | 0.8024 | NPC177404 |
Intermediate Similarity | 0.8023 | NPC66083 |
Intermediate Similarity | 0.7967 | NPC224928 |
Intermediate Similarity | 0.7957 | NPC137929 |
Intermediate Similarity | 0.7957 | NPC164374 |
Intermediate Similarity | 0.7955 | NPC320394 |
Intermediate Similarity | 0.7923 | NPC72211 |
Intermediate Similarity | 0.7903 | NPC469440 |
Intermediate Similarity | 0.7888 | NPC471598 |
Intermediate Similarity | 0.7861 | NPC312872 |
Intermediate Similarity | 0.7814 | NPC70259 |
Intermediate Similarity | 0.7799 | NPC471596 |
Intermediate Similarity | 0.776 | NPC205934 |
Intermediate Similarity | 0.776 | NPC43787 |
Intermediate Similarity | 0.775 | NPC280853 |
Intermediate Similarity | 0.7742 | NPC11017 |
Intermediate Similarity | 0.7725 | NPC476106 |
Intermediate Similarity | 0.7713 | NPC162484 |
Intermediate Similarity | 0.7709 | NPC42591 |
Intermediate Similarity | 0.7702 | NPC245657 |
Intermediate Similarity | 0.7702 | NPC285016 |
Intermediate Similarity | 0.7676 | NPC70956 |
Intermediate Similarity | 0.7676 | NPC243834 |
Intermediate Similarity | 0.7667 | NPC204385 |
Intermediate Similarity | 0.766 | NPC475085 |
Intermediate Similarity | 0.766 | NPC475112 |
Intermediate Similarity | 0.766 | NPC291535 |
Intermediate Similarity | 0.7644 | NPC470931 |
Intermediate Similarity | 0.7622 | NPC473053 |
Intermediate Similarity | 0.7614 | NPC194724 |
Intermediate Similarity | 0.7609 | NPC289786 |
Intermediate Similarity | 0.7606 | NPC267423 |
Intermediate Similarity | 0.7606 | NPC476044 |
Intermediate Similarity | 0.7568 | NPC131017 |
Intermediate Similarity | 0.7558 | NPC118511 |
Intermediate Similarity | 0.7542 | NPC118776 |
Intermediate Similarity | 0.7542 | NPC470474 |
Intermediate Similarity | 0.7486 | NPC222592 |
Intermediate Similarity | 0.7486 | NPC168486 |
Intermediate Similarity | 0.7474 | NPC219664 |
Intermediate Similarity | 0.747 | NPC161292 |
Intermediate Similarity | 0.7469 | NPC471594 |
Intermediate Similarity | 0.7459 | NPC195268 |
Intermediate Similarity | 0.7459 | NPC84478 |
Intermediate Similarity | 0.7459 | NPC133140 |
Intermediate Similarity | 0.7444 | NPC206201 |
Intermediate Similarity | 0.743 | NPC472168 |
Intermediate Similarity | 0.7423 | NPC201697 |
Intermediate Similarity | 0.7398 | NPC203168 |
Intermediate Similarity | 0.7396 | NPC16452 |
Intermediate Similarity | 0.7396 | NPC470930 |
Intermediate Similarity | 0.7396 | NPC36229 |
Intermediate Similarity | 0.7396 | NPC476581 |
Intermediate Similarity | 0.7387 | NPC473822 |
Intermediate Similarity | 0.7385 | NPC269367 |
Intermediate Similarity | 0.7368 | NPC329747 |
Intermediate Similarity | 0.733 | NPC470586 |
Intermediate Similarity | 0.732 | NPC193777 |
Intermediate Similarity | 0.7313 | NPC469439 |
Intermediate Similarity | 0.731 | NPC48353 |
Intermediate Similarity | 0.7297 | NPC110741 |
Intermediate Similarity | 0.7294 | NPC153769 |
Intermediate Similarity | 0.7292 | NPC66815 |
Intermediate Similarity | 0.7282 | NPC475910 |
Intermediate Similarity | 0.7268 | NPC304183 |
Intermediate Similarity | 0.7268 | NPC472111 |
Intermediate Similarity | 0.7264 | NPC298436 |
Intermediate Similarity | 0.7254 | NPC317572 |
Intermediate Similarity | 0.7245 | NPC469589 |
Intermediate Similarity | 0.7241 | NPC285635 |
Intermediate Similarity | 0.724 | NPC31930 |
Intermediate Similarity | 0.7236 | NPC16066 |
Intermediate Similarity | 0.7225 | NPC476582 |
Intermediate Similarity | 0.7225 | NPC476578 |
Intermediate Similarity | 0.7225 | NPC4071 |
Intermediate Similarity | 0.7192 | NPC198503 |
Intermediate Similarity | 0.7159 | NPC473057 |
Intermediate Similarity | 0.7157 | NPC209769 |
Intermediate Similarity | 0.7143 | NPC477533 |
Intermediate Similarity | 0.7136 | NPC264176 |
Intermediate Similarity | 0.7136 | NPC112206 |
Intermediate Similarity | 0.7136 | NPC202605 |
Intermediate Similarity | 0.7136 | NPC53069 |
Intermediate Similarity | 0.7136 | NPC296482 |
Intermediate Similarity | 0.7136 | NPC200888 |
Intermediate Similarity | 0.7136 | NPC251160 |
Intermediate Similarity | 0.7136 | NPC202768 |
Intermediate Similarity | 0.7135 | NPC94943 |
Intermediate Similarity | 0.7128 | NPC285558 |
Intermediate Similarity | 0.7126 | NPC60553 |
Intermediate Similarity | 0.7121 | NPC290689 |
Intermediate Similarity | 0.712 | NPC176127 |
Intermediate Similarity | 0.7112 | NPC242928 |
Intermediate Similarity | 0.7108 | NPC477532 |
Intermediate Similarity | 0.71 | NPC469592 |
Intermediate Similarity | 0.71 | NPC471080 |
Intermediate Similarity | 0.7098 | NPC477019 |
Intermediate Similarity | 0.7087 | NPC97746 |
Intermediate Similarity | 0.7081 | NPC190007 |
Intermediate Similarity | 0.7081 | NPC201508 |
Intermediate Similarity | 0.7079 | NPC169402 |
Intermediate Similarity | 0.7077 | NPC223427 |
Intermediate Similarity | 0.7073 | NPC122463 |
Intermediate Similarity | 0.7065 | NPC116238 |
Intermediate Similarity | 0.7065 | NPC474798 |
Intermediate Similarity | 0.7062 | NPC232727 |
Intermediate Similarity | 0.7059 | NPC174049 |
Intermediate Similarity | 0.7056 | NPC258773 |
Intermediate Similarity | 0.7056 | NPC249583 |
Intermediate Similarity | 0.7053 | NPC475190 |
Intermediate Similarity | 0.705 | NPC310211 |
Intermediate Similarity | 0.705 | NPC308137 |
Intermediate Similarity | 0.7039 | NPC1527 |
Intermediate Similarity | 0.703 | NPC170114 |
Intermediate Similarity | 0.7027 | NPC212535 |
Intermediate Similarity | 0.7026 | NPC295898 |
Intermediate Similarity | 0.7022 | NPC471178 |
Intermediate Similarity | 0.7015 | NPC474594 |
Intermediate Similarity | 0.7014 | NPC255800 |
Intermediate Similarity | 0.7014 | NPC96584 |
Intermediate Similarity | 0.701 | NPC329793 |
Intermediate Similarity | 0.7 | NPC476518 |
Remote Similarity | 0.6982 | NPC470394 |
Remote Similarity | 0.6982 | NPC470404 |
Remote Similarity | 0.6982 | NPC470403 |
Remote Similarity | 0.698 | NPC470549 |
Remote Similarity | 0.6979 | NPC13880 |
Remote Similarity | 0.6976 | NPC150239 |
Remote Similarity | 0.697 | NPC4687 |
Remote Similarity | 0.697 | NPC313189 |
Remote Similarity | 0.6965 | NPC171409 |
Remote Similarity | 0.6965 | NPC96405 |
Remote Similarity | 0.6961 | NPC121658 |
Remote Similarity | 0.6961 | NPC469594 |
Remote Similarity | 0.6961 | NPC14651 |
Remote Similarity | 0.6959 | NPC18487 |
Remote Similarity | 0.6959 | NPC287437 |
Remote Similarity | 0.6959 | NPC128823 |
Remote Similarity | 0.695 | NPC470020 |
Remote Similarity | 0.695 | NPC11464 |
Remote Similarity | 0.6946 | NPC152768 |
Remote Similarity | 0.6946 | NPC148183 |
Remote Similarity | 0.6943 | NPC267928 |
Remote Similarity | 0.694 | NPC84347 |
Remote Similarity | 0.6939 | NPC135887 |
Remote Similarity | 0.6939 | NPC199277 |
Remote Similarity | 0.6931 | NPC478074 |
Remote Similarity | 0.6927 | NPC473179 |
Remote Similarity | 0.6923 | NPC473449 |
Remote Similarity | 0.6923 | NPC315957 |
Remote Similarity | 0.6923 | NPC234197 |
Remote Similarity | 0.6919 | NPC478032 |
Remote Similarity | 0.6915 | NPC194040 |
Remote Similarity | 0.691 | NPC47298 |
Remote Similarity | 0.691 | NPC471177 |
Remote Similarity | 0.691 | NPC124542 |
Remote Similarity | 0.691 | NPC315214 |
Remote Similarity | 0.691 | NPC59779 |
Remote Similarity | 0.6906 | NPC126481 |
Remote Similarity | 0.6905 | NPC252251 |
Remote Similarity | 0.6905 | NPC476994 |
Remote Similarity | 0.6905 | NPC476997 |
Remote Similarity | 0.6901 | NPC470395 |
Remote Similarity | 0.69 | NPC174758 |
Remote Similarity | 0.69 | NPC174672 |
Remote Similarity | 0.6897 | NPC235076 |
Remote Similarity | 0.6893 | NPC128115 |
Remote Similarity | 0.6893 | NPC84508 |
Remote Similarity | 0.6893 | NPC174760 |
Remote Similarity | 0.6881 | NPC472098 |
Remote Similarity | 0.6878 | NPC23614 |
Remote Similarity | 0.6878 | NPC247803 |
Remote Similarity | 0.6878 | NPC46561 |
Remote Similarity | 0.6878 | NPC473041 |
Remote Similarity | 0.6878 | NPC100079 |
Remote Similarity | 0.6878 | NPC131885 |
Remote Similarity | 0.6872 | NPC263439 |
Remote Similarity | 0.6872 | NPC32028 |
Remote Similarity | 0.6872 | NPC476998 |
Remote Similarity | 0.6872 | NPC476996 |
Remote Similarity | 0.6872 | NPC159319 |
Remote Similarity | 0.6869 | NPC165349 |
Remote Similarity | 0.6869 | NPC47059 |
Remote Similarity | 0.6869 | NPC274291 |
Remote Similarity | 0.6869 | NPC118832 |
Remote Similarity | 0.6869 | NPC329708 |
Remote Similarity | 0.6869 | NPC264166 |
Remote Similarity | 0.6866 | NPC167860 |
Molecular Weight   | 327.22 |
ALogP   | 2.1755 |
MLogP   | 3.44 |
XLogP   | 6.31 |
HDA   | 1 |
HBD   | 0 |
Rotatable Bonds   | 13 |
TPSA   | 31.35 |
RO5 Violation   | 1 |