NPASS drugs

Drug Information

Drug ID:	NPD9450
Drug Name:	Valproic Acid
Molecular Formula:	C8H16O2
Canonical SMILES:	CCCC(C(=O)O)CCC
Standard InCHI:	InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Standard InCHIKey:	NIJJYAXOARWZEE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9450

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	134
0.1-0.2	5817
0.2-0.3	12990
0.3-0.4	7731
0.4-0.5	3437
0.5-0.6	610
0.6-0.7	122
0.7-0.8	40
0.8-0.85	5
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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	1.0	NPC3531
High Similarity	0.9474	NPC325452
High Similarity	0.9474	NPC248763
High Similarity	0.8571	NPC314679
Intermediate Similarity	0.8421	NPC252843
Intermediate Similarity	0.8333	NPC55023
Intermediate Similarity	0.8182	NPC324793
Intermediate Similarity	0.8182	NPC477878
Intermediate Similarity	0.8056	NPC280532
Intermediate Similarity	0.7955	NPC21844

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000831; DNC001659; DCL001031; DAP000556; DIB012570
DrugBank	DB00313
ChEMBL	CHEMBL109
IUPHAR/BPS	7009
PharmaGKB	PA451846
KEGG Drug	D00399
PubChem CID	23663956; 3121
ChEBI	39867
CAS Number	99-66-1

Drug Properties

Molecular Weight	144.12
ALogP	-0.3467
MLogP	2.12
XLogP	2.742
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	0