NPASS drugs

Drug Information

Drug ID:	NPD5734
Drug Name:
Molecular Formula:	C23H32O2
Canonical SMILES:	C/C(=CC=CC(=CC(=O)O)C)/c1cc(cc(c1)C(C)(C)C)C(C)(C)C
Standard InCHI:	InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
Standard InCHIKey:	JMPZTWDLOGTBPM-OUQSKUGOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5734

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	101
0.1-0.2	1035
0.2-0.3	1974
0.3-0.4	7394
0.4-0.5	14010
0.5-0.6	5153
0.6-0.7	1082
0.7-0.8	130
0.8-0.85	6
0.85-0.9	5
0.9-0.95	0
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	0.8736	NPC26224
High Similarity	0.8571	NPC133135
High Similarity	0.8571	NPC251579
High Similarity	0.85	NPC206800
High Similarity	0.85	NPC32203
Intermediate Similarity	0.8415	NPC50192
Intermediate Similarity	0.8333	NPC475057
Intermediate Similarity	0.8256	NPC267704
Intermediate Similarity	0.8222	NPC475023
Intermediate Similarity	0.8222	NPC475059
Intermediate Similarity	0.8118	NPC242628
Intermediate Similarity	0.7857	NPC3672
Intermediate Similarity	0.7857	NPC287790
Intermediate Similarity	0.7826	NPC86987
Intermediate Similarity	0.7723	NPC470039
Intermediate Similarity	0.7701	NPC303245
Intermediate Similarity	0.7683	NPC155429
Intermediate Similarity	0.7677	NPC472222
Intermediate Similarity	0.7677	NPC472221
Intermediate Similarity	0.7674	NPC167577
Intermediate Similarity	0.7674	NPC78517
Intermediate Similarity	0.764	NPC44546
Intermediate Similarity	0.7629	NPC80115
Intermediate Similarity	0.7558	NPC176228
Intermediate Similarity	0.7556	NPC53299
Intermediate Similarity	0.7556	NPC123476
Intermediate Similarity	0.7551	NPC469481
Intermediate Similarity	0.7529	NPC175393
Intermediate Similarity	0.7528	NPC243289
Intermediate Similarity	0.7528	NPC44830
Intermediate Similarity	0.7528	NPC208183
Intermediate Similarity	0.7526	NPC120393
Intermediate Similarity	0.7526	NPC135951
Intermediate Similarity	0.7526	NPC154517
Intermediate Similarity	0.75	NPC89950
Intermediate Similarity	0.7471	NPC469894
Intermediate Similarity	0.7426	NPC243677
Intermediate Similarity	0.7423	NPC469892
Intermediate Similarity	0.7423	NPC469890
Intermediate Similarity	0.7423	NPC469891
Intermediate Similarity	0.7416	NPC99240
Intermediate Similarity	0.7375	NPC32312
Intermediate Similarity	0.7374	NPC136810
Intermediate Similarity	0.7374	NPC128248
Intermediate Similarity	0.7374	NPC225079
Intermediate Similarity	0.7374	NPC133809
Intermediate Similarity	0.7374	NPC264728
Intermediate Similarity	0.7342	NPC29680
Intermediate Similarity	0.732	NPC469893
Intermediate Similarity	0.7317	NPC82770
Intermediate Similarity	0.7317	NPC239931
Intermediate Similarity	0.7317	NPC311343
Intermediate Similarity	0.7317	NPC78954
Intermediate Similarity	0.7312	NPC329064
Intermediate Similarity	0.7303	NPC71795
Intermediate Similarity	0.7284	NPC178527
Intermediate Similarity	0.7282	NPC249811
Intermediate Similarity	0.7255	NPC303141
Intermediate Similarity	0.725	NPC45756
Intermediate Similarity	0.7245	NPC226041
Intermediate Similarity	0.7238	NPC95126
Intermediate Similarity	0.7238	NPC133308
Intermediate Similarity	0.7238	NPC475002
Intermediate Similarity	0.7229	NPC98880
Intermediate Similarity	0.7215	NPC210849
Intermediate Similarity	0.7215	NPC150196
Intermediate Similarity	0.7204	NPC322387
Intermediate Similarity	0.7204	NPC96625
Intermediate Similarity	0.7191	NPC285716
Intermediate Similarity	0.7191	NPC17408
Intermediate Similarity	0.7191	NPC127343
Intermediate Similarity	0.7188	NPC59677
Intermediate Similarity	0.7184	NPC477251
Intermediate Similarity	0.7174	NPC475710
Intermediate Similarity	0.7172	NPC179411
Intermediate Similarity	0.7172	NPC229242
Intermediate Similarity	0.717	NPC139946
Intermediate Similarity	0.7158	NPC70940
Intermediate Similarity	0.7158	NPC213156
Intermediate Similarity	0.7158	NPC240108
Intermediate Similarity	0.7158	NPC274455
Intermediate Similarity	0.7158	NPC86670
Intermediate Similarity	0.7143	NPC324835
Intermediate Similarity	0.7143	NPC308619
Intermediate Similarity	0.7143	NPC30361
Intermediate Similarity	0.7143	NPC127491
Intermediate Similarity	0.7143	NPC95289
Intermediate Similarity	0.7143	NPC477770
Intermediate Similarity	0.7129	NPC304873
Intermediate Similarity	0.7115	NPC21929
Intermediate Similarity	0.7113	NPC23453
Intermediate Similarity	0.7111	NPC133050
Intermediate Similarity	0.71	NPC217621
Intermediate Similarity	0.71	NPC221825
Intermediate Similarity	0.7097	NPC474211
Intermediate Similarity	0.7097	NPC243166
Intermediate Similarity	0.7089	NPC147062
Intermediate Similarity	0.7083	NPC472319
Intermediate Similarity	0.7083	NPC284475
Intermediate Similarity	0.7079	NPC170484
Intermediate Similarity	0.7071	NPC278228
Intermediate Similarity	0.7071	NPC239185
Intermediate Similarity	0.7059	NPC329556
Intermediate Similarity	0.7059	NPC470202
Intermediate Similarity	0.7059	NPC326200
Intermediate Similarity	0.7053	NPC298115
Intermediate Similarity	0.7048	NPC469511
Intermediate Similarity	0.7045	NPC3190
Intermediate Similarity	0.7045	NPC249018
Intermediate Similarity	0.7045	NPC179726
Intermediate Similarity	0.7041	NPC289769
Intermediate Similarity	0.7033	NPC103387
Intermediate Similarity	0.7033	NPC230068
Intermediate Similarity	0.7033	NPC14326
Intermediate Similarity	0.7033	NPC323103
Intermediate Similarity	0.7024	NPC235059
Intermediate Similarity	0.7024	NPC169222
Intermediate Similarity	0.7024	NPC16190
Intermediate Similarity	0.7021	NPC286608
Intermediate Similarity	0.7021	NPC194326
Intermediate Similarity	0.7021	NPC169050
Intermediate Similarity	0.7019	NPC94751
Intermediate Similarity	0.7019	NPC85560
Intermediate Similarity	0.7019	NPC142326
Intermediate Similarity	0.7019	NPC244933
Intermediate Similarity	0.701	NPC323420
Intermediate Similarity	0.701	NPC188844
Intermediate Similarity	0.701	NPC77273
Intermediate Similarity	0.701	NPC155232
Intermediate Similarity	0.701	NPC1682
Intermediate Similarity	0.701	NPC153885
Intermediate Similarity	0.7009	NPC66208
Intermediate Similarity	0.7	NPC75724
Intermediate Similarity	0.7	NPC121800
Intermediate Similarity	0.7	NPC470820
Intermediate Similarity	0.7	NPC476120
Intermediate Similarity	0.7	NPC134882
Intermediate Similarity	0.7	NPC135924
Intermediate Similarity	0.7	NPC328178
Intermediate Similarity	0.7	NPC105141
Intermediate Similarity	0.7	NPC242764
Remote Similarity	0.699	NPC329282
Remote Similarity	0.6989	NPC3210
Remote Similarity	0.6989	NPC474354
Remote Similarity	0.6989	NPC99482
Remote Similarity	0.6988	NPC6107
Remote Similarity	0.6981	NPC471954
Remote Similarity	0.6981	NPC75272
Remote Similarity	0.6979	NPC84288
Remote Similarity	0.6977	NPC54269
Remote Similarity	0.697	NPC185208
Remote Similarity	0.697	NPC219573
Remote Similarity	0.6966	NPC137847
Remote Similarity	0.6966	NPC103488
Remote Similarity	0.6966	NPC76455
Remote Similarity	0.6962	NPC64270
Remote Similarity	0.6961	NPC25458
Remote Similarity	0.6957	NPC270507
Remote Similarity	0.6957	NPC285773
Remote Similarity	0.6951	NPC198023
Remote Similarity	0.6951	NPC155172
Remote Similarity	0.6944	NPC93287
Remote Similarity	0.6939	NPC238219
Remote Similarity	0.6931	NPC228435
Remote Similarity	0.6931	NPC54647
Remote Similarity	0.6923	NPC105899
Remote Similarity	0.6916	NPC323007
Remote Similarity	0.6915	NPC160339
Remote Similarity	0.6915	NPC307
Remote Similarity	0.6907	NPC133461
Remote Similarity	0.6907	NPC125226
Remote Similarity	0.6907	NPC79917
Remote Similarity	0.6907	NPC220596
Remote Similarity	0.69	NPC477767
Remote Similarity	0.69	NPC240042
Remote Similarity	0.69	NPC253423
Remote Similarity	0.69	NPC265220
Remote Similarity	0.6893	NPC255676
Remote Similarity	0.6893	NPC19856
Remote Similarity	0.6889	NPC139901
Remote Similarity	0.6889	NPC300205
Remote Similarity	0.6889	NPC272260
Remote Similarity	0.6889	NPC151405
Remote Similarity	0.6889	NPC159661
Remote Similarity	0.6887	NPC182549
Remote Similarity	0.6887	NPC318327
Remote Similarity	0.6887	NPC475006
Remote Similarity	0.6887	NPC469636
Remote Similarity	0.6887	NPC114741
Remote Similarity	0.6882	NPC168855
Remote Similarity	0.6882	NPC95429
Remote Similarity	0.6882	NPC304538
Remote Similarity	0.6881	NPC294458
Remote Similarity	0.6881	NPC471721
Remote Similarity	0.6875	NPC1793
Remote Similarity	0.6875	NPC173443
Remote Similarity	0.6869	NPC81010
Remote Similarity	0.6869	NPC260233
Remote Similarity	0.6869	NPC32977
Remote Similarity	0.6869	NPC473347

Drug Structure

NPD5734 OpenBabel08211708292D 26 26 0 0 0 0 0 0 0 0999 V2000 1.7321 6.0000 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 3.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 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 0.0000 4.0000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 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 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 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000006
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5287705
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.24
ALogP	5.0621
MLogP	3.77
XLogP	9.758
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	37.3
RO5 Violation	1