Drug ID:   | NPD4194 |
Drug Name:   | Tretinoin |
Molecular Formula:   | C20H28O2 |
Canonical SMILES:   | C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C |
Standard InCHI:   | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ |
Standard InCHIKey:   | SHGAZHPCJJPHSC-YCNIQYBTSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL; IUPHAR/BPS |
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 | 1.0 | NPC326645 |
High Similarity | 1.0 | NPC317177 |
High Similarity | 1.0 | NPC317025 |
High Similarity | 1.0 | NPC329416 |
High Similarity | 0.9194 | NPC254886 |
Intermediate Similarity | 0.8438 | NPC255781 |
Intermediate Similarity | 0.8438 | NPC259156 |
Intermediate Similarity | 0.8438 | NPC242945 |
Intermediate Similarity | 0.8281 | NPC107258 |
Intermediate Similarity | 0.8167 | NPC55412 |
Intermediate Similarity | 0.8167 | NPC249645 |
Intermediate Similarity | 0.8125 | NPC226066 |
Intermediate Similarity | 0.7746 | NPC476346 |
Intermediate Similarity | 0.7742 | NPC208749 |
Intermediate Similarity | 0.7742 | NPC281986 |
Intermediate Similarity | 0.7742 | NPC321568 |
Intermediate Similarity | 0.7742 | NPC22019 |
Intermediate Similarity | 0.7714 | NPC130016 |
Intermediate Similarity | 0.7714 | NPC109576 |
Intermediate Similarity | 0.7714 | NPC180015 |
Intermediate Similarity | 0.7714 | NPC56747 |
Intermediate Similarity | 0.7667 | NPC69898 |
Intermediate Similarity | 0.7667 | NPC295777 |
Intermediate Similarity | 0.7571 | NPC133253 |
Intermediate Similarity | 0.7571 | NPC181587 |
Intermediate Similarity | 0.7538 | NPC469728 |
Intermediate Similarity | 0.75 | NPC169056 |
Intermediate Similarity | 0.75 | NPC166018 |
Intermediate Similarity | 0.75 | NPC324170 |
Intermediate Similarity | 0.75 | NPC225665 |
Intermediate Similarity | 0.7432 | NPC169095 |
Intermediate Similarity | 0.7397 | NPC19907 |
Intermediate Similarity | 0.7385 | NPC176621 |
Intermediate Similarity | 0.7361 | NPC213223 |
Intermediate Similarity | 0.7353 | NPC81907 |
Intermediate Similarity | 0.7353 | NPC185587 |
Intermediate Similarity | 0.7324 | NPC95863 |
Intermediate Similarity | 0.7324 | NPC21944 |
Intermediate Similarity | 0.7313 | NPC150162 |
Intermediate Similarity | 0.7313 | NPC4638 |
Intermediate Similarity | 0.7308 | NPC470800 |
Intermediate Similarity | 0.7297 | NPC473756 |
Intermediate Similarity | 0.7297 | NPC262747 |
Intermediate Similarity | 0.7273 | NPC469804 |
Intermediate Similarity | 0.7273 | NPC469805 |
Intermediate Similarity | 0.7273 | NPC469806 |
Intermediate Similarity | 0.7273 | NPC469799 |
Intermediate Similarity | 0.7241 | NPC308331 |
Intermediate Similarity | 0.7237 | NPC469797 |
Intermediate Similarity | 0.7237 | NPC469798 |
Intermediate Similarity | 0.7237 | NPC160582 |
Intermediate Similarity | 0.7222 | NPC276336 |
Intermediate Similarity | 0.7222 | NPC153660 |
Intermediate Similarity | 0.7215 | NPC109528 |
Intermediate Similarity | 0.72 | NPC474816 |
Intermediate Similarity | 0.72 | NPC209135 |
Intermediate Similarity | 0.7193 | NPC304079 |
Intermediate Similarity | 0.7193 | NPC6963 |
Intermediate Similarity | 0.7183 | NPC316029 |
Intermediate Similarity | 0.7179 | NPC3856 |
Intermediate Similarity | 0.7179 | NPC279639 |
Intermediate Similarity | 0.7162 | NPC4509 |
Intermediate Similarity | 0.7125 | NPC211892 |
Intermediate Similarity | 0.7101 | NPC142423 |
Intermediate Similarity | 0.7101 | NPC308294 |
Intermediate Similarity | 0.7089 | NPC87552 |
Intermediate Similarity | 0.7083 | NPC257618 |
Intermediate Similarity | 0.7067 | NPC132542 |
Intermediate Similarity | 0.7067 | NPC61952 |
Intermediate Similarity | 0.7059 | NPC329698 |
Intermediate Similarity | 0.7051 | NPC224455 |
Intermediate Similarity | 0.7051 | NPC16321 |
Intermediate Similarity | 0.7049 | NPC43053 |
Intermediate Similarity | 0.7027 | NPC228978 |
Intermediate Similarity | 0.7027 | NPC68624 |
Intermediate Similarity | 0.7 | NPC329630 |
Remote Similarity | 0.6986 | NPC16349 |
Remote Similarity | 0.6986 | NPC476490 |
Remote Similarity | 0.6986 | NPC222244 |
Remote Similarity | 0.6986 | NPC476489 |
Remote Similarity | 0.6984 | NPC474127 |
Remote Similarity | 0.6974 | NPC198240 |
Remote Similarity | 0.6962 | NPC474809 |
Remote Similarity | 0.6962 | NPC57370 |
Remote Similarity | 0.6944 | NPC203819 |
Remote Similarity | 0.6923 | NPC11130 |
Remote Similarity | 0.6923 | NPC283502 |
Remote Similarity | 0.6923 | NPC475944 |
Remote Similarity | 0.6901 | NPC313444 |
Remote Similarity | 0.6901 | NPC117804 |
Remote Similarity | 0.6892 | NPC237591 |
Remote Similarity | 0.6892 | NPC3753 |
Remote Similarity | 0.6892 | NPC301065 |
Remote Similarity | 0.6875 | NPC471301 |
Remote Similarity | 0.6875 | NPC302360 |
Remote Similarity | 0.6867 | NPC36668 |
Remote Similarity | 0.6867 | NPC118011 |
Remote Similarity | 0.6849 | NPC288667 |
Remote Similarity | 0.6842 | NPC54996 |
Remote Similarity | 0.6842 | NPC97377 |
Remote Similarity | 0.6835 | NPC3511 |
Remote Similarity | 0.6835 | NPC256112 |
Remote Similarity | 0.6835 | NPC472239 |
Remote Similarity | 0.6835 | NPC323251 |
Remote Similarity | 0.6835 | NPC471298 |
Remote Similarity | 0.6835 | NPC268122 |
Remote Similarity | 0.6835 | NPC142253 |
Remote Similarity | 0.6835 | NPC472867 |
Remote Similarity | 0.6829 | NPC476293 |
Remote Similarity | 0.6825 | NPC37644 |
Remote Similarity | 0.6825 | NPC14002 |
Remote Similarity | 0.6818 | NPC60772 |
Remote Similarity | 0.6806 | NPC151481 |
Remote Similarity | 0.6806 | NPC136473 |
Remote Similarity | 0.68 | NPC65650 |
Remote Similarity | 0.68 | NPC472327 |
Remote Similarity | 0.68 | NPC476795 |
Remote Similarity | 0.68 | NPC476844 |
Remote Similarity | 0.6795 | NPC281880 |
Remote Similarity | 0.6795 | NPC268827 |
Remote Similarity | 0.6769 | NPC96663 |
Remote Similarity | 0.6761 | NPC106613 |
Remote Similarity | 0.6753 | NPC105197 |
Remote Similarity | 0.6753 | NPC179028 |
Remote Similarity | 0.675 | NPC471297 |
Remote Similarity | 0.675 | NPC97913 |
Remote Similarity | 0.675 | NPC49019 |
Remote Similarity | 0.675 | NPC118423 |
Remote Similarity | 0.675 | NPC79945 |
Remote Similarity | 0.6747 | NPC72397 |
Remote Similarity | 0.6721 | NPC17810 |
Remote Similarity | 0.6719 | NPC5626 |
Remote Similarity | 0.6719 | NPC478120 |
Remote Similarity | 0.6714 | NPC471556 |
Remote Similarity | 0.6714 | NPC471565 |
Remote Similarity | 0.6712 | NPC315597 |
Remote Similarity | 0.6711 | NPC27205 |
Remote Similarity | 0.6711 | NPC180886 |
Remote Similarity | 0.6711 | NPC309399 |
Remote Similarity | 0.6709 | NPC170303 |
Remote Similarity | 0.6709 | NPC6663 |
Remote Similarity | 0.6709 | NPC159148 |
Remote Similarity | 0.6667 | NPC126518 |
Remote Similarity | 0.6667 | NPC168975 |
Remote Similarity | 0.6667 | NPC251970 |
Remote Similarity | 0.6667 | NPC474693 |
Remote Similarity | 0.6667 | NPC103958 |
Remote Similarity | 0.6667 | NPC75485 |
Remote Similarity | 0.6667 | NPC164577 |
Remote Similarity | 0.6667 | NPC31086 |
Remote Similarity | 0.6667 | NPC472865 |
Remote Similarity | 0.6667 | NPC241854 |
Remote Similarity | 0.6667 | NPC183503 |
Remote Similarity | 0.6667 | NPC208638 |
Remote Similarity | 0.6667 | NPC288253 |
Remote Similarity | 0.6667 | NPC242767 |
Remote Similarity | 0.6667 | NPC474865 |
Remote Similarity | 0.6667 | NPC470686 |
Remote Similarity | 0.6667 | NPC283908 |
Remote Similarity | 0.6667 | NPC190211 |
Remote Similarity | 0.6667 | NPC20025 |
Remote Similarity | 0.6667 | NPC476046 |
Remote Similarity | 0.6667 | NPC322457 |
Remote Similarity | 0.6667 | NPC161923 |
Remote Similarity | 0.6667 | NPC155849 |
Remote Similarity | 0.6628 | NPC242069 |
Remote Similarity | 0.6628 | NPC469939 |
Remote Similarity | 0.6627 | NPC181327 |
Remote Similarity | 0.6627 | NPC475678 |
Remote Similarity | 0.6625 | NPC2524 |
Remote Similarity | 0.6625 | NPC94200 |
Remote Similarity | 0.6623 | NPC316324 |
Remote Similarity | 0.6623 | NPC315394 |
Remote Similarity | 0.6623 | NPC165711 |
Remote Similarity | 0.6622 | NPC160817 |
Remote Similarity | 0.6622 | NPC181204 |
Remote Similarity | 0.662 | NPC322035 |
Remote Similarity | 0.662 | NPC100719 |
Remote Similarity | 0.662 | NPC166791 |
Remote Similarity | 0.662 | NPC191233 |
Remote Similarity | 0.662 | NPC315115 |
Remote Similarity | 0.6615 | NPC298299 |
Remote Similarity | 0.6615 | NPC478117 |
Remote Similarity | 0.6613 | NPC118788 |
Remote Similarity | 0.6613 | NPC182102 |
Remote Similarity | 0.6613 | NPC228776 |
Remote Similarity | 0.6613 | NPC221467 |
Remote Similarity | 0.6613 | NPC26960 |
Remote Similarity | 0.6588 | NPC182136 |
Remote Similarity | 0.6585 | NPC8571 |
Remote Similarity | 0.6585 | NPC473659 |
Remote Similarity | 0.6585 | NPC42586 |
Remote Similarity | 0.6585 | NPC474860 |
Remote Similarity | 0.6585 | NPC163606 |
Remote Similarity | 0.6585 | NPC471300 |
Remote Similarity | 0.6585 | NPC475860 |
Remote Similarity | 0.6585 | NPC473251 |
Remote Similarity | 0.6585 | NPC474694 |
Remote Similarity | 0.6579 | NPC69383 |
Remote Similarity | 0.6579 | NPC279666 |
Molecular Weight   | 300.21 |
ALogP   | 3.8871 |
MLogP   | 3.44 |
XLogP   | 6.254 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 11 |
TPSA   | 37.3 |
RO5 Violation   | 1 |