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

Introduction

CAS No. :	51887-88-8	MDL No. :	MFCD03547933
Formula :	C3H7Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IENJPSDBNBGIEL-HSHFZTNMSA-N
M.W :	160.00	Pubchem ID :	11961671
Synonyms :	β-Chloro-D-alanine hydrochloride	Chemical Name :	(S)-2-Amino-3-chloropropanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
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 :	32.78
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) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.97
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.54
Solubility :	556.0 mg/ml ; 3.48 mol/l
Class :	Highly soluble
Log S (Ali) :	1.16
Solubility :	2330.0 mg/ml ; 14.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.08
Solubility :	193.0 mg/ml ; 1.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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