2-Acetamido-3-mercaptopropanoic acid

Introduction

CAS No. :	7218-04-4	MDL No. :	MFCD00151956
Formula :	C5H9NO3S	Boiling Point :	-
Linear Structure Formula :	HSCH2CH(NHC(O)CH3)COOH	InChI Key :	PWKSKIMOESPYIA-UHFFFAOYSA-N
M.W :	163.19	Pubchem ID :	581
Synonyms :		Chemical Name :	2-Acetamido-3-mercaptopropanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.85
TPSA :	105.2 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	25.0 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.2 mg/ml ; 0.00735 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	104.0 mg/ml ; 0.637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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