NPASS drugs

Drug Information

Drug ID:	NPD5276
Drug Name:
Molecular Formula:	C22H30O2
Canonical SMILES:	CCC(=O)[C@@]1(C)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21
Standard InCHI:	InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1
Standard InCHIKey:	QFFCYTLOTYIJMR-XMGTWHOFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5276

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	105
0.1-0.2	1112
0.2-0.3	5488
0.3-0.4	11902
0.4-0.5	6228
0.5-0.6	3993
0.6-0.7	1594
0.7-0.8	380
0.8-0.85	50
0.85-0.9	30
0.9-0.95	8
0.95-1	0

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	0.9265	NPC307176
High Similarity	0.913	NPC181204
High Similarity	0.9118	NPC139397
High Similarity	0.9041	NPC170793
High Similarity	0.9	NPC303613
High Similarity	0.9	NPC470044
High Similarity	0.9	NPC470045
High Similarity	0.9	NPC474228
High Similarity	0.8986	NPC251929
High Similarity	0.8986	NPC159577
High Similarity	0.8986	NPC2634
High Similarity	0.8986	NPC282593
High Similarity	0.8986	NPC35734
High Similarity	0.8986	NPC260040
High Similarity	0.8986	NPC265782
High Similarity	0.8971	NPC310992
High Similarity	0.8873	NPC309852
High Similarity	0.8857	NPC54123
High Similarity	0.8857	NPC115023
High Similarity	0.8857	NPC470078
High Similarity	0.875	NPC473171
High Similarity	0.8732	NPC251705
High Similarity	0.8696	NPC188292
High Similarity	0.8696	NPC260474
High Similarity	0.8696	NPC20610
High Similarity	0.8657	NPC212210
High Similarity	0.8636	NPC213152
High Similarity	0.863	NPC69408
High Similarity	0.8611	NPC474797
High Similarity	0.8611	NPC329866
High Similarity	0.8611	NPC255021
High Similarity	0.8611	NPC474796
High Similarity	0.8592	NPC223187
High Similarity	0.8592	NPC5701
High Similarity	0.8592	NPC305501
High Similarity	0.8592	NPC234707
High Similarity	0.8571	NPC182815
High Similarity	0.8533	NPC90965
Intermediate Similarity	0.8493	NPC293803
Intermediate Similarity	0.8485	NPC127582
Intermediate Similarity	0.8462	NPC87552
Intermediate Similarity	0.8429	NPC87141
Intermediate Similarity	0.8406	NPC323005
Intermediate Similarity	0.84	NPC469996
Intermediate Similarity	0.8378	NPC469793
Intermediate Similarity	0.8378	NPC469796
Intermediate Similarity	0.8333	NPC259261
Intermediate Similarity	0.8312	NPC4166
Intermediate Similarity	0.831	NPC256846
Intermediate Similarity	0.8286	NPC475523
Intermediate Similarity	0.8261	NPC251118
Intermediate Similarity	0.8243	NPC255650
Intermediate Similarity	0.8235	NPC197238
Intermediate Similarity	0.8235	NPC165695
Intermediate Similarity	0.8235	NPC202118
Intermediate Similarity	0.8235	NPC288253
Intermediate Similarity	0.8209	NPC25853
Intermediate Similarity	0.8205	NPC311092
Intermediate Similarity	0.8205	NPC3511
Intermediate Similarity	0.8205	NPC142253
Intermediate Similarity	0.8194	NPC40574
Intermediate Similarity	0.8194	NPC214770
Intermediate Similarity	0.8194	NPC477856
Intermediate Similarity	0.8182	NPC266295
Intermediate Similarity	0.8182	NPC474509
Intermediate Similarity	0.8182	NPC94991
Intermediate Similarity	0.8169	NPC155198
Intermediate Similarity	0.8158	NPC189485
Intermediate Similarity	0.8148	NPC136548
Intermediate Similarity	0.8143	NPC92327
Intermediate Similarity	0.8116	NPC475124
Intermediate Similarity	0.8116	NPC469662
Intermediate Similarity	0.8116	NPC285371
Intermediate Similarity	0.8116	NPC4638
Intermediate Similarity	0.8116	NPC473902
Intermediate Similarity	0.8101	NPC83569
Intermediate Similarity	0.8101	NPC69279
Intermediate Similarity	0.8101	NPC41539
Intermediate Similarity	0.8082	NPC190035
Intermediate Similarity	0.806	NPC276764
Intermediate Similarity	0.806	NPC472304
Intermediate Similarity	0.8052	NPC27817
Intermediate Similarity	0.803	NPC267626
Intermediate Similarity	0.803	NPC49575
Intermediate Similarity	0.803	NPC55004
Intermediate Similarity	0.8028	NPC176107
Intermediate Similarity	0.8028	NPC193770
Intermediate Similarity	0.8	NPC473246
Intermediate Similarity	0.7975	NPC327969
Intermediate Similarity	0.7975	NPC193347
Intermediate Similarity	0.7975	NPC321289
Intermediate Similarity	0.7975	NPC320514
Intermediate Similarity	0.7975	NPC472239
Intermediate Similarity	0.7971	NPC32285
Intermediate Similarity	0.7971	NPC472306
Intermediate Similarity	0.7922	NPC82635
Intermediate Similarity	0.7922	NPC470052
Intermediate Similarity	0.791	NPC30215
Intermediate Similarity	0.791	NPC27610
Intermediate Similarity	0.791	NPC56905
Intermediate Similarity	0.7901	NPC472931
Intermediate Similarity	0.7901	NPC8571
Intermediate Similarity	0.7901	NPC470048
Intermediate Similarity	0.7901	NPC472940
Intermediate Similarity	0.7901	NPC11711
Intermediate Similarity	0.7895	NPC1254
Intermediate Similarity	0.7895	NPC110725
Intermediate Similarity	0.7887	NPC176171
Intermediate Similarity	0.7875	NPC470015
Intermediate Similarity	0.7875	NPC168188
Intermediate Similarity	0.7857	NPC129913
Intermediate Similarity	0.7848	NPC477372
Intermediate Similarity	0.7848	NPC38350
Intermediate Similarity	0.7848	NPC201912
Intermediate Similarity	0.7848	NPC225515
Intermediate Similarity	0.7826	NPC60565
Intermediate Similarity	0.7826	NPC475795
Intermediate Similarity	0.7821	NPC472490
Intermediate Similarity	0.7808	NPC286814
Intermediate Similarity	0.7808	NPC477857
Intermediate Similarity	0.7805	NPC118648
Intermediate Similarity	0.7805	NPC222613
Intermediate Similarity	0.7805	NPC475022
Intermediate Similarity	0.7794	NPC143834
Intermediate Similarity	0.7792	NPC91665
Intermediate Similarity	0.7778	NPC320801
Intermediate Similarity	0.7778	NPC237712
Intermediate Similarity	0.7778	NPC85774
Intermediate Similarity	0.7778	NPC214043
Intermediate Similarity	0.7778	NPC144258
Intermediate Similarity	0.7765	NPC19114
Intermediate Similarity	0.7765	NPC204341
Intermediate Similarity	0.7761	NPC230823
Intermediate Similarity	0.775	NPC260956
Intermediate Similarity	0.775	NPC469804
Intermediate Similarity	0.775	NPC469805
Intermediate Similarity	0.775	NPC469806
Intermediate Similarity	0.775	NPC469799
Intermediate Similarity	0.775	NPC472867
Intermediate Similarity	0.7733	NPC130016
Intermediate Similarity	0.7733	NPC109576
Intermediate Similarity	0.7733	NPC180015
Intermediate Similarity	0.7733	NPC56747
Intermediate Similarity	0.7722	NPC472478
Intermediate Similarity	0.7722	NPC469798
Intermediate Similarity	0.7722	NPC469797
Intermediate Similarity	0.7722	NPC287063
Intermediate Similarity	0.7714	NPC167256
Intermediate Similarity	0.7711	NPC476293
Intermediate Similarity	0.7703	NPC151045
Intermediate Similarity	0.7703	NPC246722
Intermediate Similarity	0.7692	NPC228911
Intermediate Similarity	0.7683	NPC94531
Intermediate Similarity	0.7683	NPC29447
Intermediate Similarity	0.7683	NPC123319
Intermediate Similarity	0.7683	NPC311702
Intermediate Similarity	0.7683	NPC469948
Intermediate Similarity	0.7674	NPC250575
Intermediate Similarity	0.7671	NPC296697
Intermediate Similarity	0.7671	NPC142754
Intermediate Similarity	0.7671	NPC82477
Intermediate Similarity	0.7671	NPC39157
Intermediate Similarity	0.7662	NPC474463
Intermediate Similarity	0.7654	NPC3856
Intermediate Similarity	0.7654	NPC279639
Intermediate Similarity	0.7654	NPC474976
Intermediate Similarity	0.7654	NPC474790
Intermediate Similarity	0.7647	NPC311852
Intermediate Similarity	0.7639	NPC39462
Intermediate Similarity	0.7639	NPC96812
Intermediate Similarity	0.7639	NPC43300
Intermediate Similarity	0.7639	NPC168824
Intermediate Similarity	0.7639	NPC107704
Intermediate Similarity	0.7639	NPC189917
Intermediate Similarity	0.7632	NPC128346
Intermediate Similarity	0.7632	NPC219232
Intermediate Similarity	0.7625	NPC147066
Intermediate Similarity	0.7625	NPC121984
Intermediate Similarity	0.7625	NPC475863
Intermediate Similarity	0.7625	NPC470034
Intermediate Similarity	0.7619	NPC471722
Intermediate Similarity	0.7619	NPC320665
Intermediate Similarity	0.7606	NPC6697
Intermediate Similarity	0.76	NPC474562
Intermediate Similarity	0.76	NPC304983
Intermediate Similarity	0.76	NPC133253
Intermediate Similarity	0.76	NPC225467
Intermediate Similarity	0.7595	NPC215843
Intermediate Similarity	0.7595	NPC477371
Intermediate Similarity	0.759	NPC89077
Intermediate Similarity	0.759	NPC474732
Intermediate Similarity	0.759	NPC474778
Intermediate Similarity	0.759	NPC31564
Intermediate Similarity	0.759	NPC145879
Intermediate Similarity	0.759	NPC72133
Intermediate Similarity	0.759	NPC474733
Intermediate Similarity	0.7586	NPC56525
Intermediate Similarity	0.7571	NPC97322
Intermediate Similarity	0.7564	NPC472300
Intermediate Similarity	0.7564	NPC165711

Drug Structure

NPD5276 OpenBabel08211706322D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.3587 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -1.9392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8406 -1.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -0.4848 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 5.9117 -3.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 0.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 21 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 23 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 7 1 1 0 0 0 18 19 1 0 0 0 0 19 21 1 6 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 1 0 0 0 22 3 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	36709
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.22
ALogP	1.1344
MLogP	3.66
XLogP	3.982
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	34.14
RO5 Violation	0