2-Methylvaleric Acid

Introduction

CAS No. :	97-61-0	MDL No. :	MFCD00002671
Formula :	C6H12O2	Boiling Point :	-
Linear Structure Formula :	HOOCCH(CH3)CH2CH2CH3	InChI Key :	OVBFMEVBMNZIBR-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	7341
Synonyms :	2-Methylpentanoic acid	Chemical Name :	2-Methylvaleric Acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.73
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	3.71 mg/ml ; 0.0319 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	0.729 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	17.1 mg/ml ; 0.147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P370+P378-P403+P235-P405-P501	UN#:	3265
Hazard Statements:	H227-H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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