Methyl 3-aminopropanoate hydrochloride

Introduction

CAS No. :	3196-73-4	MDL No. :	MFCD00039060
Formula :	C4H10ClNO2	Boiling Point :	-
Linear Structure Formula :	NH2CH2CH2CO2CH3·HCl	InChI Key :	XPGRZDJXVKFLHQ-UHFFFAOYSA-N
M.W :	139.58	Pubchem ID :	2734767
Synonyms :	β-Alanine methyl ester hydrochloride;Methyl 3-aminopropanoate hydrochloride	Chemical Name :	Methyl 3-aminopropanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.3
TPSA :	52.32 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	49.4 mg/ml ; 0.354 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	38.8 mg/ml ; 0.278 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	64.8 mg/ml ; 0.465 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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