Methyl 3-amino-3-phenylpropanoate hydrochloride

Introduction

CAS No. :	88831-43-0	MDL No. :	MFCD00563398
Formula :	C10H14ClNO2	Boiling Point :	-
Linear Structure Formula :	C6H5CH(NH2)CH2COOCH3·HCl	InChI Key :	-
M.W :	215.68	Pubchem ID :	-
Synonyms :

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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.687 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.396 mg/ml ; 0.00184 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 :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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