Methyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

Introduction

CAS No. :	68697-61-0	MDL No. :	MFCD00065187
Formula :	C10H14ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXYFARNRGZWHTJ-UHFFFAOYSA-N
M.W :	231.68	Pubchem ID :	11160608
Synonyms :		Chemical Name :	Methyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.81
TPSA :	72.55 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.34 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.44 mg/ml ; 0.00623 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	2.33 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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