NPASS drugs

Drug Information

Drug ID:	NPD3832
Drug Name:
Molecular Formula:	C20H19FO2S
Canonical SMILES:	Fc1ccc(cc1)C1=C(CC2(C1)CC2)c1ccc(cc1)S(=O)(=O)C
Standard InCHI:	InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
Standard InCHIKey:	VZCIAZMKVAJRCL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3832

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	470
0.1-0.2	1931
0.2-0.3	9308
0.3-0.4	15297
0.4-0.5	3465
0.5-0.6	372
0.6-0.7	46
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7143	NPC212463
Remote Similarity	0.6813	NPC5324
Remote Similarity	0.6737	NPC302129
Remote Similarity	0.6733	NPC148231
Remote Similarity	0.6703	NPC181786
Remote Similarity	0.6517	NPC22786
Remote Similarity	0.6484	NPC36440
Remote Similarity	0.6444	NPC22627
Remote Similarity	0.6404	NPC210849
Remote Similarity	0.6404	NPC246588
Remote Similarity	0.6333	NPC29680
Remote Similarity	0.6304	NPC178527
Remote Similarity	0.6275	NPC125549
Remote Similarity	0.6264	NPC113670
Remote Similarity	0.6237	NPC267443
Remote Similarity	0.6237	NPC52330
Remote Similarity	0.6211	NPC263385
Remote Similarity	0.6211	NPC251490
Remote Similarity	0.62	NPC159661
Remote Similarity	0.6182	NPC317400
Remote Similarity	0.618	NPC36357
Remote Similarity	0.618	NPC114327
Remote Similarity	0.6162	NPC3190
Remote Similarity	0.6162	NPC249018
Remote Similarity	0.6105	NPC139416
Remote Similarity	0.6105	NPC246822
Remote Similarity	0.6105	NPC473206
Remote Similarity	0.6105	NPC213570
Remote Similarity	0.61	NPC67863
Remote Similarity	0.6082	NPC54269
Remote Similarity	0.6082	NPC1901
Remote Similarity	0.6067	NPC300345
Remote Similarity	0.6067	NPC65873
Remote Similarity	0.6067	NPC212114
Remote Similarity	0.6067	NPC120441
Remote Similarity	0.6044	NPC45255
Remote Similarity	0.6044	NPC54368
Remote Similarity	0.6044	NPC248705
Remote Similarity	0.6044	NPC150196
Remote Similarity	0.6044	NPC135924
Remote Similarity	0.604	NPC272260
Remote Similarity	0.6022	NPC155172
Remote Similarity	0.6022	NPC32312
Remote Similarity	0.6022	NPC291066
Remote Similarity	0.6022	NPC198023
Remote Similarity	0.6	NPC9796
Remote Similarity	0.6	NPC22760
Remote Similarity	0.5979	NPC1008
Remote Similarity	0.5979	NPC87099
Remote Similarity	0.5979	NPC226999
Remote Similarity	0.5979	NPC280135
Remote Similarity	0.5979	NPC158028
Remote Similarity	0.5979	NPC135433
Remote Similarity	0.5979	NPC39799
Remote Similarity	0.5979	NPC193578
Remote Similarity	0.5978	NPC71009
Remote Similarity	0.5978	NPC200745
Remote Similarity	0.5978	NPC66517
Remote Similarity	0.5955	NPC269586
Remote Similarity	0.5955	NPC198841
Remote Similarity	0.5941	NPC255345
Remote Similarity	0.5938	NPC297358
Remote Similarity	0.5934	NPC147062
Remote Similarity	0.5914	NPC88566
Remote Similarity	0.5914	NPC45756
Remote Similarity	0.5905	NPC95429
Remote Similarity	0.5876	NPC72670
Remote Similarity	0.587	NPC310758
Remote Similarity	0.587	NPC238023
Remote Similarity	0.5865	NPC121478
Remote Similarity	0.5865	NPC73637
Remote Similarity	0.5849	NPC475710
Remote Similarity	0.5843	NPC149436
Remote Similarity	0.5843	NPC277704
Remote Similarity	0.5842	NPC179726
Remote Similarity	0.584	NPC476440
Remote Similarity	0.5825	NPC164449
Remote Similarity	0.5825	NPC315216
Remote Similarity	0.5825	NPC184030
Remote Similarity	0.5824	NPC64270
Remote Similarity	0.5824	NPC8235
Remote Similarity	0.5818	NPC475059
Remote Similarity	0.5818	NPC475023
Remote Similarity	0.58	NPC307195
Remote Similarity	0.5775	NPC313850
Remote Similarity	0.5766	NPC475057
Remote Similarity	0.5761	NPC169110
Remote Similarity	0.5745	NPC21211
Remote Similarity	0.5743	NPC35599
Remote Similarity	0.5741	NPC69057
Remote Similarity	0.5729	NPC6107
Remote Similarity	0.5728	NPC151405
Remote Similarity	0.5728	NPC139901
Remote Similarity	0.5714	NPC469807
Remote Similarity	0.5701	NPC99482
Remote Similarity	0.57	NPC258492
Remote Similarity	0.57	NPC96835
Remote Similarity	0.5684	NPC264470
Remote Similarity	0.5676	NPC86987
Remote Similarity	0.5673	NPC95868
Remote Similarity	0.5673	NPC477703
Remote Similarity	0.566	NPC477770
Remote Similarity	0.5652	NPC120393
Remote Similarity	0.5648	NPC243166
Remote Similarity	0.5636	NPC231591
Remote Similarity	0.5636	NPC298115
Remote Similarity	0.5631	NPC66270
Remote Similarity	0.5631	NPC245896
Remote Similarity	0.5625	NPC113837
Remote Similarity	0.5625	NPC289915
Remote Similarity	0.5625	NPC59677
Remote Similarity	0.5619	NPC242628
Remote Similarity	0.5614	NPC469893
Remote Similarity	0.5607	NPC133162

Drug Structure

NPD3832 OpenBabel08211704332D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -4.6132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 6 1 0 0 0 0 2 14 2 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 15 2 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 22 24 2 0 0 0 0 23 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003564
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9851770
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.11
ALogP	0.9008
MLogP	3.22
XLogP	6.558
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	42.52
RO5 Violation	1