4-Methyl-2-oxopentanoic acid

Introduction

CAS No. :	816-66-0	MDL No. :	MFCD00066204
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHCH2COCO2H	InChI Key :	BKAJNAXTPSGJCU-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	70
Synonyms :	α-Ketoisocaproic acid;2-Ketoisocaproate;4-methyl-2-Oxovalerate;4-methyl-2-Oxopentanoate;2-Oxoisocaproic Acid;4-MOP;2-Ketoisocapronic Acid;α-Ketoisocaproate;2-Oxoisohexanoate;alpha-ketoisocaproate;alpha-Ketoisocaproic acid;KIC;4-MOV;Ketoleucine;4-Methyl-2-oxovaleric acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.93
TPSA :	54.37 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	11.8 mg/ml ; 0.091 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	2.79 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	52.7 mg/ml ; 0.405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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