S-(Carboxymethyl)-L-cysteine

Introduction

CAS No. :	638-23-3	MDL No. :	MFCD00002614
Formula :	C5H9NO4S	Boiling Point :	-
Linear Structure Formula :	HOOCCH2SCH2CH(NH2)COOH	InChI Key :	GBFLZEXEOZUWRN-VKHMYHEASA-N
M.W :	179.19	Pubchem ID :	193653
Synonyms :	Carbocysteine	Chemical Name :	S-(Carboxymethyl)-L-cysteine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	39.99
TPSA :	125.92 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) :	-9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	-3.12
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-3.18
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-1.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.34
Solubility :	3960.0 mg/ml ; 22.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.04
Solubility :	1970.0 mg/ml ; 11.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.76
Solubility :	1040.0 mg/ml ; 5.81 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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