(S)-Ethyl 3-hydroxybutanoate

Introduction

CAS No. :	56816-01-4	MDL No. :	MFCD00066206
Formula :	C6H12O3	Boiling Point :	-
Linear Structure Formula :	COCHCO2CH3HCH3H2CH2	InChI Key :	OMSUIQOIVADKIM-YFKPBYRVSA-N
M.W :	132.16	Pubchem ID :	6950306
Synonyms :	Ethyl (S)-3-hydroxybutyrate	Chemical Name :	(S)-Ethyl 3-hydroxybutanoate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.4
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) :	1.95
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	41.6 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	26.1 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	33.8 mg/ml ; 0.256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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