NPASS drugs

Drug Information

Drug ID:	NPD4691
Drug Name:
Molecular Formula:	C21H28O2
Canonical SMILES:	C/C=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1
Standard InCHIKey:	WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4691

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.

Range	Similarity Score Range
0-0.1	100
0.1-0.2	1214
0.2-0.3	5876
0.3-0.4	11324
0.4-0.5	5450
0.5-0.6	4293
0.6-0.7	1980
0.7-0.8	504
0.8-0.85	89
0.85-0.9	30
0.9-0.95	21
0.95-1	9

Similar Natural Products

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	NPC251929
High Similarity	1.0	NPC2634
High Similarity	1.0	NPC265782
High Similarity	0.9848	NPC54123
High Similarity	0.9846	NPC139397
High Similarity	0.9701	NPC474228
High Similarity	0.9701	NPC303613
High Similarity	0.9697	NPC260040
High Similarity	0.9697	NPC307176
High Similarity	0.9412	NPC251705
High Similarity	0.9403	NPC35734
High Similarity	0.9403	NPC159577
High Similarity	0.9403	NPC282593
High Similarity	0.9286	NPC69408
High Similarity	0.9275	NPC255021
High Similarity	0.9275	NPC309852
High Similarity	0.9265	NPC305501
High Similarity	0.9265	NPC234707
High Similarity	0.9265	NPC115023
High Similarity	0.9143	NPC293803
High Similarity	0.913	NPC470045
High Similarity	0.913	NPC470044
High Similarity	0.9104	NPC260474
High Similarity	0.9104	NPC20610
High Similarity	0.9104	NPC188292
High Similarity	0.9091	NPC323005
High Similarity	0.9077	NPC212210
High Similarity	0.9	NPC474796
High Similarity	0.9	NPC474797
High Similarity	0.9	NPC329866
High Similarity	0.8971	NPC182815
High Similarity	0.8873	NPC473171
High Similarity	0.8873	NPC255650
High Similarity	0.8824	NPC310992
High Similarity	0.8824	NPC87141
High Similarity	0.8806	NPC92327
High Similarity	0.8788	NPC469662
High Similarity	0.8784	NPC474509
High Similarity	0.875	NPC469793
High Similarity	0.875	NPC469796
High Similarity	0.8714	NPC5701
High Similarity	0.8714	NPC190035
High Similarity	0.8714	NPC470078
High Similarity	0.8696	NPC256846
High Similarity	0.8676	NPC176107
High Similarity	0.8676	NPC475523
High Similarity	0.8657	NPC251118
High Similarity	0.8649	NPC90965
High Similarity	0.8649	NPC170793
High Similarity	0.8636	NPC202118
High Similarity	0.8636	NPC165695
High Similarity	0.8636	NPC197238
High Similarity	0.8615	NPC127582
High Similarity	0.8571	NPC477856
High Similarity	0.8571	NPC40574
High Similarity	0.8571	NPC214770
High Similarity	0.8553	NPC472239
High Similarity	0.8551	NPC155198
High Similarity	0.8507	NPC475124
High Similarity	0.8507	NPC285371
Intermediate Similarity	0.8485	NPC213152
Intermediate Similarity	0.8462	NPC472304
Intermediate Similarity	0.8462	NPC259261
Intermediate Similarity	0.8462	NPC276764
Intermediate Similarity	0.8451	NPC181204
Intermediate Similarity	0.8451	NPC223187
Intermediate Similarity	0.8451	NPC225467
Intermediate Similarity	0.8429	NPC477857
Intermediate Similarity	0.8429	NPC286814
Intermediate Similarity	0.8358	NPC32285
Intermediate Similarity	0.8358	NPC288253
Intermediate Similarity	0.8333	NPC25853
Intermediate Similarity	0.8312	NPC320514
Intermediate Similarity	0.8312	NPC193347
Intermediate Similarity	0.8312	NPC142253
Intermediate Similarity	0.8312	NPC3511
Intermediate Similarity	0.8312	NPC472867
Intermediate Similarity	0.8308	NPC94991
Intermediate Similarity	0.8308	NPC266295
Intermediate Similarity	0.8308	NPC27610
Intermediate Similarity	0.8308	NPC56905
Intermediate Similarity	0.8289	NPC472478
Intermediate Similarity	0.8286	NPC142754
Intermediate Similarity	0.8286	NPC82477
Intermediate Similarity	0.8286	NPC296697
Intermediate Similarity	0.8286	NPC39157
Intermediate Similarity	0.8267	NPC82635
Intermediate Similarity	0.8267	NPC470052
Intermediate Similarity	0.8267	NPC115515
Intermediate Similarity	0.8267	NPC469996
Intermediate Similarity	0.8261	NPC176171
Intermediate Similarity	0.8243	NPC474463
Intermediate Similarity	0.8243	NPC1254
Intermediate Similarity	0.8228	NPC29447
Intermediate Similarity	0.8219	NPC128346
Intermediate Similarity	0.8219	NPC219232
Intermediate Similarity	0.8219	NPC211641
Intermediate Similarity	0.8209	NPC60565
Intermediate Similarity	0.8194	NPC474562
Intermediate Similarity	0.8143	NPC4370
Intermediate Similarity	0.8143	NPC290350
Intermediate Similarity	0.8143	NPC220210
Intermediate Similarity	0.8143	NPC20181
Intermediate Similarity	0.8133	NPC472300
Intermediate Similarity	0.8133	NPC91665
Intermediate Similarity	0.8108	NPC476346
Intermediate Similarity	0.8101	NPC87552
Intermediate Similarity	0.8101	NPC161423
Intermediate Similarity	0.8101	NPC237712
Intermediate Similarity	0.8101	NPC144258
Intermediate Similarity	0.8101	NPC227064
Intermediate Similarity	0.8101	NPC85774
Intermediate Similarity	0.8101	NPC329043
Intermediate Similarity	0.8101	NPC181743
Intermediate Similarity	0.8101	NPC214043
Intermediate Similarity	0.8101	NPC58841
Intermediate Similarity	0.8101	NPC321187
Intermediate Similarity	0.8101	NPC178025
Intermediate Similarity	0.8101	NPC16287
Intermediate Similarity	0.8088	NPC472306
Intermediate Similarity	0.8082	NPC56747
Intermediate Similarity	0.8082	NPC474488
Intermediate Similarity	0.8082	NPC180015
Intermediate Similarity	0.8082	NPC130016
Intermediate Similarity	0.8082	NPC109576
Intermediate Similarity	0.8077	NPC469804
Intermediate Similarity	0.8077	NPC469806
Intermediate Similarity	0.8077	NPC100297
Intermediate Similarity	0.8077	NPC469805
Intermediate Similarity	0.8077	NPC469799
Intermediate Similarity	0.8052	NPC469797
Intermediate Similarity	0.8052	NPC469798
Intermediate Similarity	0.8052	NPC476809
Intermediate Similarity	0.803	NPC60772
Intermediate Similarity	0.803	NPC30215
Intermediate Similarity	0.803	NPC311852
Intermediate Similarity	0.8026	NPC228911
Intermediate Similarity	0.8026	NPC189485
Intermediate Similarity	0.8025	NPC93778
Intermediate Similarity	0.8	NPC60350
Intermediate Similarity	0.8	NPC168824
Intermediate Similarity	0.8	NPC469948
Intermediate Similarity	0.8	NPC323765
Intermediate Similarity	0.8	NPC39462
Intermediate Similarity	0.8	NPC189917
Intermediate Similarity	0.8	NPC43300
Intermediate Similarity	0.8	NPC96812
Intermediate Similarity	0.8	NPC107704
Intermediate Similarity	0.8	NPC8571
Intermediate Similarity	0.7975	NPC474976
Intermediate Similarity	0.7975	NPC41539
Intermediate Similarity	0.7975	NPC3856
Intermediate Similarity	0.7975	NPC474790
Intermediate Similarity	0.7975	NPC279639
Intermediate Similarity	0.7973	NPC20025
Intermediate Similarity	0.7973	NPC159497
Intermediate Similarity	0.7971	NPC473902
Intermediate Similarity	0.7971	NPC6697
Intermediate Similarity	0.7949	NPC278459
Intermediate Similarity	0.7949	NPC147066
Intermediate Similarity	0.7949	NPC477372
Intermediate Similarity	0.7945	NPC133253
Intermediate Similarity	0.7945	NPC21944
Intermediate Similarity	0.7945	NPC304983
Intermediate Similarity	0.7941	NPC475795
Intermediate Similarity	0.7941	NPC97322
Intermediate Similarity	0.7922	NPC215843
Intermediate Similarity	0.7922	NPC27817
Intermediate Similarity	0.7922	NPC472490
Intermediate Similarity	0.7922	NPC190211
Intermediate Similarity	0.7922	NPC476177
Intermediate Similarity	0.7901	NPC195640
Intermediate Similarity	0.7901	NPC474732
Intermediate Similarity	0.7901	NPC145879
Intermediate Similarity	0.7901	NPC31564
Intermediate Similarity	0.7901	NPC474733
Intermediate Similarity	0.7901	NPC327115
Intermediate Similarity	0.7901	NPC474778
Intermediate Similarity	0.7895	NPC470557
Intermediate Similarity	0.7895	NPC165711
Intermediate Similarity	0.7879	NPC49575
Intermediate Similarity	0.7879	NPC55004
Intermediate Similarity	0.7879	NPC230823
Intermediate Similarity	0.7879	NPC115385
Intermediate Similarity	0.7879	NPC267626
Intermediate Similarity	0.7875	NPC473246
Intermediate Similarity	0.7867	NPC469803
Intermediate Similarity	0.7867	NPC65650
Intermediate Similarity	0.7857	NPC470329
Intermediate Similarity	0.7848	NPC321289
Intermediate Similarity	0.7848	NPC151519
Intermediate Similarity	0.7848	NPC327969
Intermediate Similarity	0.7848	NPC328351
Intermediate Similarity	0.7831	NPC262043
Intermediate Similarity	0.7821	NPC2482
Intermediate Similarity	0.7821	NPC108955
Intermediate Similarity	0.7808	NPC246722
Intermediate Similarity	0.7808	NPC151045
Intermediate Similarity	0.7805	NPC136948
Intermediate Similarity	0.7805	NPC58063

Drug Structure

NPD4691 OpenBabel08211705262D 23 26 0 0 1 0 0 0 0 0999 V2000 -1.7220 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 -2.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -2.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -1.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8384 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -0.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6753 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -1.4505 0.0000 C 0 0 2 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 5.0568 -2.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 22 2 0 0 0 0 15 6 1 1 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 6 0 0 0 18 21 1 6 0 0 0 19 23 2 0 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP001389
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6439929
ChEBI
CAS Number

Drug Properties

Molecular Weight	312.21
ALogP	1.2873
MLogP	3.55
XLogP	4.086
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	34.14
RO5 Violation	0