Ethyl 2-mercaptopropanoate

Introduction

CAS No. :	19788-49-9	MDL No. :	MFCD00040233
Formula :	C5H10O2S	Boiling Point :	-
Linear Structure Formula :	CH3CH2OOCCH(CH3)SH	InChI Key :	LXXNWCFBZHKFPT-UHFFFAOYSA-N
M.W :	134.20	Pubchem ID :	519709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.36
TPSA :	65.1 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	7.9 mg/ml ; 0.0589 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	0.921 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	17.9 mg/ml ; 0.133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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