3-Methylglutaric acid

Introduction

CAS No. :	626-51-7	MDL No. :	MFCD00002727
Formula :	C6H10O4	Boiling Point :	-
Linear Structure Formula :	CH3CH(CH2COOH)2	InChI Key :	XJMMNTGIMDZPMU-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	12284
Synonyms :	NSC 14870;MGA;3MG acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.5
TPSA :	74.6 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	40.5 mg/ml ; 0.277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	8.36 mg/ml ; 0.0572 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.15
Solubility :	206.0 mg/ml ; 1.41 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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