NPASS drugs

Drug Information

Drug ID:	NPD9472
Drug Name:	Oltipraz
Molecular Formula:	C8H6N2S3
Canonical SMILES:	S=c1ssc(c1C)c1cnccn1
Standard InCHI:	InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
Standard InCHIKey:	CKNAQFVBEHDJQV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9472

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	1946
0.1-0.2	22240
0.2-0.3	3791
0.3-0.4	1793
0.4-0.5	927
0.5-0.6	183
0.6-0.7	4
0.7-0.8	6
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7449	NPC262236
Intermediate Similarity	0.7423	NPC76536
Intermediate Similarity	0.7363	NPC100312
Intermediate Similarity	0.7283	NPC270637
Intermediate Similarity	0.7273	NPC277608
Intermediate Similarity	0.7174	NPC204104
Remote Similarity	0.6379	NPC231655
Remote Similarity	0.6102	NPC76540
Remote Similarity	0.6066	NPC473901
Remote Similarity	0.6	NPC83987

Showing 1 to 10 of 35 entries

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Drug Structure

External Identifiers

TTD	DIB013174
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	225.97
ALogP	2.4242
MLogP	1.79
XLogP	0.755
HDA	2
HBD	0
Rotatable Bonds	2
TPSA	108.47
RO5 Violation	0