(S)-2-Amino-3-chloropropanoic acid

Introduction

CAS No. :	39217-38-4	MDL No. :	MFCD01632068
Formula :	C3H6ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASBJGPTTYPEMLP-UWTATZPHSA-N
M.W :	123.54	Pubchem ID :	439771
Synonyms :		Chemical Name :	(S)-2-Amino-3-chloropropanoic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.81
TPSA :	63.32 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) :	-9.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	-2.77
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-2.61
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.27
Solubility :	2310.0 mg/ml ; 18.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.99
Solubility :	12200.0 mg/ml ; 98.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.08
Solubility :	149.0 mg/ml ; 1.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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