(R)-Ethyl 2-amino-3-mercaptopropanoate hydrochloride

Introduction

CAS No. :	868-59-7	MDL No. :	MFCD00012631
Formula :	C5H12ClNO2S	Boiling Point :	-
Linear Structure Formula :	HSCH2NH2CHCO2CH2CH3·HCl	InChI Key :	JFKJWWJOCJHMGV-WCCKRBBISA-N
M.W :	185.67	Pubchem ID :	2723617
Synonyms :	Ethyl cysteinate hydrochloride	Chemical Name :	(R)-Ethyl 2-amino-3-mercaptopropanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.04
TPSA :	91.12 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	12.6 mg/ml ; 0.0679 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.2 mg/ml ; 0.00644 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	52.7 mg/ml ; 0.284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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