2-Propylpentanoic acid

Introduction

CAS No. :	99-66-1	MDL No. :	MFCD00002672
Formula :	C8H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIJJYAXOARWZEE-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	3121
Synonyms :	Dipropylacetic Acid;NSC 93819;Stavzor;Erganyl;Depakin;Valproate;2-Propylvaleric Acid;VPA	Chemical Name :	2-Propylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.34
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.05 mg/ml ; 0.0073 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.0935 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.07 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P308+P313-P332+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H318-H360-H402	Packing Group:	N/A
GHS Pictogram:

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