NPASS drugs

Drug Information

Drug ID:	NPD1357
Drug Name:	Stiripentol
Molecular Formula:	C14H18O3
Canonical SMILES:	OC(C(C)(C)C)/C=C/c1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+
Standard InCHIKey:	IBLNKMRFIPWSOY-FNORWQNLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1357

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	186
0.1-0.2	1087
0.2-0.3	2773
0.3-0.4	8353
0.4-0.5	5254
0.5-0.6	5574
0.6-0.7	5571
0.7-0.8	1865
0.8-0.85	194
0.85-0.9	32
0.9-0.95	1
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
High Similarity	0.9099	NPC127326
High Similarity	0.8919	NPC227894
High Similarity	0.885	NPC31279
High Similarity	0.885	NPC137685
High Similarity	0.8772	NPC78918
High Similarity	0.8772	NPC139617
High Similarity	0.8772	NPC55300
High Similarity	0.876	NPC249788
High Similarity	0.8699	NPC473960
High Similarity	0.8696	NPC165646

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB013227
DrugBank	DB09118
ChEMBL	CHEMBL1983350
IUPHAR/BPS	5469
PharmaGKB
KEGG Drug
PubChem CID	5311454
ChEBI
CAS Number	49763-96-4

Drug Properties

Molecular Weight	234.13
ALogP	1.2106
MLogP	2.67
XLogP	3.157
HDA	1
HBD	1
Rotatable Bonds	7
TPSA	38.69
RO5 Violation	0