(S)-Methyl 3-hydroxy-2-methylpropanoate

Introduction

CAS No. :	80657-57-4	MDL No. :	MFCD00064520
Formula :	C5H10O3	Boiling Point :	No data available
Linear Structure Formula :	HOCH2CH(CH3)COOCH3	InChI Key :	ATCCIZURPPEVIZ-BYPYZUCNSA-N
M.W :	118.13	Pubchem ID :	10192563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.6
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	54.4 mg/ml ; 0.461 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	40.4 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	79.9 mg/ml ; 0.676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335-H227	Packing Group:
GHS Pictogram:

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