D-Alanine ethyl ester hydrochloride

Introduction

CAS No. :	6331-09-5	MDL No. :	MFCD00190725
Formula :	C5H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCXLZWMDXJFOOI-PGMHMLKASA-N
M.W :	153.61	Pubchem ID :	10236019
Synonyms :	D-Alanine ethyl ester hydrochloride	Chemical Name :	D-Alanine ethyl ester hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.11
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	12.6 mg/ml ; 0.0821 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.33 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	63.3 mg/ml ; 0.412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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