Methyl 2-amino-3-phenylpropanoate hydrochloride

Introduction

CAS No. :	5619-07-8	MDL No. :	MFCD00066113
Formula :	C10H14ClNO2	Boiling Point :	-
Linear Structure Formula :	NH3CHCH2C6H5COOCH3Cl	InChI Key :	SWVMLNPDTIFDDY-UHFFFAOYSA-N
M.W :	215.68	Pubchem ID :	3084017
Synonyms :		Chemical Name :	Methyl 2-amino-3-phenylpropanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.79
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.55 mg/ml ; 0.00718 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.51 mg/ml ; 0.00701 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.586 mg/ml ; 0.00272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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