Methyl 2-Hydroxyisobutyrate

Introduction

CAS No. :	2110-78-3	MDL No. :	MFCD00004457
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	(CH3)2C(OH)COOCH3	InChI Key :	XYVQFUJDGOBPQI-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	75024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.63
TPSA :	46.53 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	39.9 mg/ml ; 0.337 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	31.1 mg/ml ; 0.263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	83.1 mg/ml ; 0.703 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine