18598-63-5 (R)-Methyl 2-amino-3-mercaptopropanoate hydrochloride

Introduction

CAS No. :	18598-63-5	MDL No. :
Formula :	C4H10ClNO2S	Boiling Point :	-
Linear Structure Formula :	H2NCH(CH2SH)CO2CH3·HCl	InChI Key :	WHOHXJZQBJXAKL-DFWYDOINSA-N
M.W :	171.65	Pubchem ID :	2733208
Synonyms :	Mecysteine (hydrochloride);NSC 161611;Mecysteine HCl;Chistait;Mecysteine hydrochloride	Chemical Name :	(R)-Methyl 2-amino-3-mercaptopropanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.12
TPSA :	91.12 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	-3.47
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	-0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	20.9 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.68 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	127.0 mg/ml ; 0.741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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