(S)-Methyl 2-hydroxypropanoate

Introduction

CAS No. :	27871-49-4	MDL No. :	MFCD00064265
Formula :	C4H8O3	Boiling Point :	-
Linear Structure Formula :	CH3CH(OH)CO2CH3	InChI Key :	LPEKGGXMPWTOCB-VKHMYHEASA-N
M.W :	104.10	Pubchem ID :	94386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.79
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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	56.5 mg/ml ; 0.543 mol/l
Class :	Very soluble
Log S (Ali) :	-0.38
Solubility :	43.1 mg/ml ; 0.414 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.26
Solubility :	187.0 mg/ml ; 1.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3272
Hazard Statements:	H225-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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