NPASS drugs

Drug Information

Drug ID:	NPD911
Drug Name:	Bithionol
Molecular Formula:	C12H6Cl4O2S
Canonical SMILES:	Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
Standard InCHI:	InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
Standard InCHIKey:	JFIOVJDNOJYLKP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD911

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	351
0.1-0.2	4687
0.2-0.3	11041
0.3-0.4	8672
0.4-0.5	5633
0.5-0.6	479
0.6-0.7	23
0.7-0.8	4
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	0.7778	NPC322888
Intermediate Similarity	0.7143	NPC174048
Intermediate Similarity	0.713	NPC38459
Intermediate Similarity	0.704	NPC244403
Remote Similarity	0.6923	NPC42644
Remote Similarity	0.688	NPC91452
Remote Similarity	0.6846	NPC205213
Remote Similarity	0.6818	NPC33756
Remote Similarity	0.6767	NPC235370
Remote Similarity	0.6667	NPC63479
Remote Similarity	0.6613	NPC146096
Remote Similarity	0.6544	NPC8058
Remote Similarity	0.65	NPC275104
Remote Similarity	0.6403	NPC246991
Remote Similarity	0.6383	NPC139335
Remote Similarity	0.6378	NPC43411
Remote Similarity	0.6241	NPC204617
Remote Similarity	0.622	NPC187958
Remote Similarity	0.6186	NPC277758
Remote Similarity	0.6111	NPC100980
Remote Similarity	0.6053	NPC125549
Remote Similarity	0.6045	NPC161768
Remote Similarity	0.6043	NPC33402
Remote Similarity	0.6042	NPC76453
Remote Similarity	0.604	NPC131379
Remote Similarity	0.6036	NPC65517
Remote Similarity	0.6016	NPC175931
Remote Similarity	0.5912	NPC67791
Remote Similarity	0.5882	NPC15350
Remote Similarity	0.5877	NPC204932
Remote Similarity	0.5877	NPC4154
Remote Similarity	0.5873	NPC475115
Remote Similarity	0.5868	NPC45040
Remote Similarity	0.5833	NPC185313
Remote Similarity	0.5826	NPC270094
Remote Similarity	0.5804	NPC26576
Remote Similarity	0.5793	NPC30390
Remote Similarity	0.5772	NPC151715
Remote Similarity	0.5772	NPC128062
Remote Similarity	0.5753	NPC193334
Remote Similarity	0.5726	NPC274678
Remote Similarity	0.5726	NPC26244
Remote Similarity	0.5691	NPC271440
Remote Similarity	0.568	NPC132271
Remote Similarity	0.568	NPC82664
Remote Similarity	0.568	NPC473388
Remote Similarity	0.568	NPC292730
Remote Similarity	0.568	NPC216520
Remote Similarity	0.5678	NPC265146
Remote Similarity	0.5645	NPC76938
Remote Similarity	0.5635	NPC201967
Remote Similarity	0.5635	NPC291789
Remote Similarity	0.563	NPC248817
Remote Similarity	0.563	NPC175313
Remote Similarity	0.562	NPC104216
Remote Similarity	0.56	NPC32714

Drug Structure

NPD911 OpenBabel08201723412D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.4641 0.0000 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 -1.7321 0.0000 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 -2.5981 0.5000 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 -3.4641 -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 -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 -2.5981 -1.5000 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 -2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011355
DrugBank	DB04813
ChEMBL	CHEMBL290106
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00802
PubChem CID	2406
ChEBI	3131
CAS Number	97-18-7

Drug Properties

Molecular Weight	353.88
ALogP	2.6472
MLogP	2.01
XLogP	3.473
HDA	0
HBD	2
Rotatable Bonds	8
TPSA	65.76
RO5 Violation	0