(S)-Methyl 3-hydroxybutanoate

Introduction

CAS No. :	53562-86-0	MDL No. :	MFCD00064461
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	HOCH2CH(CH3)COOCH3	InChI Key :	LDLDJEAVRNAEBW-BYPYZUCNSA-N
M.W :	118.13	Pubchem ID :	6950307
Synonyms :	(S)-Methyl 3-hydroxybutanoate	Chemical Name :	(S)-Methyl 3-hydroxybutanoate

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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	66.7 mg/ml ; 0.564 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	56.4 mg/ml ; 0.478 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 :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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