H-Ala-NH2.HCl

Introduction

CAS No. :	33208-99-0	MDL No. :	MFCD00066145
Formula :	C3H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIAINKIUSZGVGX-DKWTVANSSA-N
M.W :	124.57	Pubchem ID :	2775816
Synonyms :	L-Alanineamidehydrochloride;(S)-2-Aminopropanamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.11
TPSA :	69.11 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	80.9 mg/ml ; 0.65 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	48.3 mg/ml ; 0.388 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.56
Solubility :	447.0 mg/ml ; 3.59 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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