(R)-2-Hydroxy-4-methylpentanoic acid

Introduction

CAS No. :	20312-37-2	MDL No. :	MFCD00211263
Formula :	C6H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVRFTAZAXQPQHI-RXMQYKEDSA-N
M.W :	132.16	Pubchem ID :	439960
Synonyms :	D-α-Hydroxyisocaproic acid	Chemical Name :	(R)-2-Hydroxy-4-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.89
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	13.1 mg/ml ; 0.0993 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	2.95 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.08
Solubility :	159.0 mg/ml ; 1.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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