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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9450

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	161027
0.1-0.2	44499
0.2-0.3	5213
0.3-0.4	843
0.4-0.5	121
0.5-0.6	11
0.6-0.7	11
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC3531
High Similarity	1.0	NPC611608
Intermediate Similarity	0.7222	NPC227863
Remote Similarity	0.6842	NPC209943
Remote Similarity	0.6667	NPC325452
Remote Similarity	0.6667	NPC604864
Remote Similarity	0.6316	NPC329235
Remote Similarity	0.625	NPC230726
Remote Similarity	0.619	NPC252843
Remote Similarity	0.6111	NPC61066
Remote Similarity	0.6111	NPC82107
Remote Similarity	0.6111	NPC151140
Remote Similarity	0.6111	NPC122768
Remote Similarity	0.6111	NPC604865
Remote Similarity	0.5882	NPC101
Remote Similarity	0.5652	NPC173651
Remote Similarity	0.55	NPC588174
Remote Similarity	0.5417	NPC325701
Remote Similarity	0.5238	NPC325541
Remote Similarity	0.5238	NPC258163
Remote Similarity	0.5217	NPC317712
Remote Similarity	0.5217	NPC540830
Remote Similarity	0.52	NPC72722
Remote Similarity	0.52	NPC249885
Remote Similarity	0.52	NPC603405

Drug Structure

External Identifiers

TTD	DAP000831; DNC001659; DCL001031; DAP000556; DIB012
DrugBank	DB00313
ChEMBL	CHEMBL109
IUPHAR/BPS	7009
PharmaGKB	PA451846
KEGG Drug	D00399
PubChem CID	23663956
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