NPASS drugs

Drug Information

Drug ID:	NPD3971
Drug Name:	9cUAB-30
Molecular Formula:	C20H22O2
Canonical SMILES:	C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/1CCCc2c1cccc2
Standard InCHI:	InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
Standard InCHIKey:	PPGNMFUMZSAZCW-VOYUZAMQSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3971

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	93
0.1-0.2	1029
0.2-0.3	2179
0.3-0.4	8115
0.4-0.5	12587
0.5-0.6	5624
0.6-0.7	1072
0.7-0.8	174
0.8-0.85	13
0.85-0.9	3
0.9-0.95	1
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	0.9167	NPC26224
High Similarity	0.8718	NPC32203
High Similarity	0.8718	NPC206800
High Similarity	0.8625	NPC50192
Intermediate Similarity	0.8235	NPC267704
Intermediate Similarity	0.8152	NPC133135
Intermediate Similarity	0.8152	NPC251579
Intermediate Similarity	0.814	NPC123476
Intermediate Similarity	0.8118	NPC208183
Intermediate Similarity	0.8118	NPC243289
Intermediate Similarity	0.8095	NPC242628
Intermediate Similarity	0.8049	NPC287790
Intermediate Similarity	0.8049	NPC3672
Intermediate Similarity	0.8021	NPC472221
Intermediate Similarity	0.8021	NPC472222
Intermediate Similarity	0.8	NPC475059
Intermediate Similarity	0.8	NPC475023
Intermediate Similarity	0.7931	NPC53299
Intermediate Similarity	0.7912	NPC475057
Intermediate Similarity	0.7882	NPC303245
Intermediate Similarity	0.7875	NPC155429
Intermediate Similarity	0.7857	NPC78517
Intermediate Similarity	0.7857	NPC167577
Intermediate Similarity	0.7816	NPC44546
Intermediate Similarity	0.7791	NPC99240
Intermediate Similarity	0.7738	NPC176228
Intermediate Similarity	0.7711	NPC175393
Intermediate Similarity	0.7692	NPC213156
Intermediate Similarity	0.7692	NPC240108
Intermediate Similarity	0.7684	NPC135951
Intermediate Similarity	0.7684	NPC229242
Intermediate Similarity	0.7684	NPC154517
Intermediate Similarity	0.7674	NPC71795
Intermediate Similarity	0.7674	NPC89950
Intermediate Similarity	0.7619	NPC179726
Intermediate Similarity	0.7604	NPC80115
Intermediate Similarity	0.7556	NPC96625
Intermediate Similarity	0.7551	NPC255676
Intermediate Similarity	0.7549	NPC133308
Intermediate Similarity	0.7532	NPC71009
Intermediate Similarity	0.7528	NPC475710
Intermediate Similarity	0.7526	NPC469481
Intermediate Similarity	0.75	NPC78954
Intermediate Similarity	0.75	NPC324835
Intermediate Similarity	0.75	NPC311343
Intermediate Similarity	0.75	NPC44830
Intermediate Similarity	0.75	NPC82770
Intermediate Similarity	0.75	NPC308619
Intermediate Similarity	0.75	NPC239931
Intermediate Similarity	0.75	NPC179411
Intermediate Similarity	0.75	NPC127491
Intermediate Similarity	0.7442	NPC469894
Intermediate Similarity	0.7442	NPC139901
Intermediate Similarity	0.7442	NPC151405
Intermediate Similarity	0.7419	NPC472319
Intermediate Similarity	0.7407	NPC98880
Intermediate Similarity	0.7403	NPC310758
Intermediate Similarity	0.7403	NPC238023
Intermediate Similarity	0.7386	NPC475199
Intermediate Similarity	0.7386	NPC283012
Intermediate Similarity	0.7363	NPC286608
Intermediate Similarity	0.7363	NPC194326
Intermediate Similarity	0.7363	NPC169050
Intermediate Similarity	0.7356	NPC127343
Intermediate Similarity	0.7349	NPC54269
Intermediate Similarity	0.7347	NPC128248
Intermediate Similarity	0.7347	NPC225079
Intermediate Similarity	0.7347	NPC136810
Intermediate Similarity	0.7347	NPC133809
Intermediate Similarity	0.7342	NPC291066
Intermediate Similarity	0.7342	NPC155172
Intermediate Similarity	0.734	NPC77273
Intermediate Similarity	0.734	NPC59677
Intermediate Similarity	0.7333	NPC99482
Intermediate Similarity	0.7317	NPC95289
Intermediate Similarity	0.7308	NPC66208
Intermediate Similarity	0.7308	NPC22786
Intermediate Similarity	0.7303	NPC172984
Intermediate Similarity	0.73	NPC329282
Intermediate Similarity	0.7292	NPC30361
Intermediate Similarity	0.7273	NPC284477
Intermediate Similarity	0.7263	NPC23453
Intermediate Similarity	0.7241	NPC170484
Intermediate Similarity	0.7241	NPC272260
Intermediate Similarity	0.7234	NPC119631
Intermediate Similarity	0.7234	NPC284475
Intermediate Similarity	0.7229	NPC326200
Intermediate Similarity	0.7228	NPC105899
Intermediate Similarity	0.7222	NPC95429
Intermediate Similarity	0.7216	NPC289201
Intermediate Similarity	0.7216	NPC226041
Intermediate Similarity	0.7212	NPC475002
Intermediate Similarity	0.7212	NPC95126
Intermediate Similarity	0.7209	NPC9796
Intermediate Similarity	0.7195	NPC246822
Intermediate Similarity	0.7195	NPC235059
Intermediate Similarity	0.7195	NPC16190
Intermediate Similarity	0.7195	NPC213570
Intermediate Similarity	0.7195	NPC139416
Intermediate Similarity	0.7195	NPC169222
Intermediate Similarity	0.7191	NPC323103
Intermediate Similarity	0.7191	NPC103387
Intermediate Similarity	0.7191	NPC14326
Intermediate Similarity	0.7188	NPC172925
Intermediate Similarity	0.7188	NPC473347
Intermediate Similarity	0.7184	NPC318327
Intermediate Similarity	0.7179	NPC210849
Intermediate Similarity	0.7174	NPC322387
Intermediate Similarity	0.7174	NPC69057
Intermediate Similarity	0.7174	NPC43945
Intermediate Similarity	0.7172	NPC282895
Intermediate Similarity	0.7159	NPC121800
Intermediate Similarity	0.7159	NPC285716
Intermediate Similarity	0.7159	NPC17408
Intermediate Similarity	0.7158	NPC153885
Intermediate Similarity	0.7158	NPC1682
Intermediate Similarity	0.7158	NPC155232
Intermediate Similarity	0.7158	NPC188844
Intermediate Similarity	0.7157	NPC477251
Intermediate Similarity	0.7143	NPC120393
Intermediate Similarity	0.7143	NPC3210
Intermediate Similarity	0.7128	NPC86670
Intermediate Similarity	0.7128	NPC70940
Intermediate Similarity	0.7128	NPC274455
Intermediate Similarity	0.7126	NPC76455
Intermediate Similarity	0.7126	NPC137847
Intermediate Similarity	0.7115	NPC273837
Intermediate Similarity	0.7113	NPC469893
Intermediate Similarity	0.7111	NPC285773
Intermediate Similarity	0.7111	NPC39600
Intermediate Similarity	0.7111	NPC215008
Intermediate Similarity	0.7111	NPC477770
Intermediate Similarity	0.7111	NPC270507
Intermediate Similarity	0.7103	NPC186933
Intermediate Similarity	0.71	NPC318154
Intermediate Similarity	0.71	NPC304873
Intermediate Similarity	0.7097	NPC477693
Intermediate Similarity	0.7097	NPC157778
Intermediate Similarity	0.7097	NPC477704
Intermediate Similarity	0.7089	NPC66517
Intermediate Similarity	0.7083	NPC238219
Intermediate Similarity	0.7079	NPC133050
Intermediate Similarity	0.7071	NPC221825
Intermediate Similarity	0.7071	NPC217621
Intermediate Similarity	0.7065	NPC203076
Intermediate Similarity	0.7065	NPC474211
Intermediate Similarity	0.7059	NPC243677
Intermediate Similarity	0.7053	NPC86987
Intermediate Similarity	0.7053	NPC133461
Intermediate Similarity	0.7045	NPC300205
Intermediate Similarity	0.7041	NPC278228
Intermediate Similarity	0.7041	NPC253423
Intermediate Similarity	0.7041	NPC469891
Intermediate Similarity	0.7041	NPC239185
Intermediate Similarity	0.7041	NPC270654
Intermediate Similarity	0.7041	NPC469892
Intermediate Similarity	0.7041	NPC469890
Intermediate Similarity	0.703	NPC329556
Intermediate Similarity	0.7024	NPC193578
Intermediate Similarity	0.7024	NPC1008
Intermediate Similarity	0.7024	NPC39799
Intermediate Similarity	0.7024	NPC280135
Intermediate Similarity	0.7024	NPC87099
Intermediate Similarity	0.7024	NPC135433
Intermediate Similarity	0.7024	NPC226999
Intermediate Similarity	0.7024	NPC158028
Intermediate Similarity	0.7024	NPC74458
Intermediate Similarity	0.7021	NPC9822
Intermediate Similarity	0.7021	NPC298115
Intermediate Similarity	0.7021	NPC173443
Intermediate Similarity	0.7021	NPC199567
Intermediate Similarity	0.7019	NPC85493
Intermediate Similarity	0.7019	NPC470039
Intermediate Similarity	0.7019	NPC281604
Intermediate Similarity	0.7013	NPC120441
Intermediate Similarity	0.7013	NPC300345
Intermediate Similarity	0.7013	NPC65873
Intermediate Similarity	0.7013	NPC212114
Intermediate Similarity	0.7011	NPC329318
Intermediate Similarity	0.7011	NPC3190
Intermediate Similarity	0.7011	NPC249018
Intermediate Similarity	0.701	NPC206764
Intermediate Similarity	0.701	NPC32977
Intermediate Similarity	0.701	NPC260233
Intermediate Similarity	0.701	NPC81010
Intermediate Similarity	0.7009	NPC153053
Intermediate Similarity	0.7	NPC21211
Intermediate Similarity	0.7	NPC113670
Intermediate Similarity	0.7	NPC73637
Intermediate Similarity	0.7	NPC121478
Intermediate Similarity	0.7	NPC264728
Remote Similarity	0.699	NPC94751
Remote Similarity	0.699	NPC136962
Remote Similarity	0.699	NPC142326
Remote Similarity	0.6981	NPC321852
Remote Similarity	0.6979	NPC323420
Remote Similarity	0.6972	NPC470820
Remote Similarity	0.697	NPC317280
Remote Similarity	0.697	NPC49994
Remote Similarity	0.697	NPC329387

Drug Structure

NPD3971 OpenBabel08211704332D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006592
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	294.16
ALogP	2.0587
MLogP	3.44
XLogP	7.279
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	37.3
RO5 Violation	1