NPASS drugs

Drug Information

Drug ID:	NPD910
Drug Name:	Bithionolate Sodium
Molecular Formula:	C12H6Cl4O2S.2Na
Canonical SMILES:	Clc1cc(Sc2cc(Cl)cc(c2[O-])Cl)c(c(c1)Cl)[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C12H6Cl4O2S.2Na/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;;/q;2*+1/p-2
Standard InCHIKey:	FNYZFZRGBBCWBI-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD910

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	524
0.1-0.2	6253
0.2-0.3	9726
0.3-0.4	10632
0.4-0.5	3566
0.5-0.6	171
0.6-0.7	17
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	0.7315	NPC322888
Remote Similarity	0.6696	NPC174048
Remote Similarity	0.6667	NPC38459
Remote Similarity	0.664	NPC244403
Remote Similarity	0.6538	NPC42644
Remote Similarity	0.648	NPC91452
Remote Similarity	0.6462	NPC205213
Remote Similarity	0.6391	NPC235370
Remote Similarity	0.6364	NPC33756
Remote Similarity	0.633	NPC125549
Remote Similarity	0.6279	NPC161768
Remote Similarity	0.6231	NPC204617
Remote Similarity	0.6228	NPC63479
Remote Similarity	0.621	NPC146096
Remote Similarity	0.6176	NPC8058
Remote Similarity	0.6083	NPC275104
Remote Similarity	0.6043	NPC246991
Remote Similarity	0.6028	NPC139335
Remote Similarity	0.5984	NPC43411
Remote Similarity	0.5827	NPC187958
Remote Similarity	0.5763	NPC277758
Remote Similarity	0.5755	NPC215445
Remote Similarity	0.5727	NPC67863
Remote Similarity	0.5705	NPC131379
Remote Similarity	0.5694	NPC76453
Remote Similarity	0.5683	NPC33402
Remote Similarity	0.5652	NPC125306
Remote Similarity	0.5648	NPC100980
Remote Similarity	0.5625	NPC175931
Remote Similarity	0.56	NPC475115

Drug Structure

NPD910 OpenBabel08201723412D 21 20 0 0 0 0 0 0 0 0999 V2000 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -1.2029 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -5.5000 0.0000 Na 0 3 0 0 0 15 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 M CHG 4 17 -1 18 -1 20 1 21 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	351.87
ALogP	1.9796
MLogP	2.01
XLogP	3.473
HDA	0
HBD	0
Rotatable Bonds	8
TPSA	71.42
RO5 Violation	0