2-Methylbutanoic acid

Introduction

CAS No. :	116-53-0	MDL No. :	MFCD00002669
Formula :	C5H10O2	Boiling Point :	-
Linear Structure Formula :	C2H5CH(CH3)COOH	InChI Key :	WLAMNBDJUVNPJU-UHFFFAOYSA-N
M.W :	102.13	Pubchem ID :	8314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.92
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	8.41 mg/ml ; 0.0823 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	2.82 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	40.1 mg/ml ; 0.393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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