(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid benzyl ester

Introduction

CAS No. :	42406-77-9	MDL No. :	MFCD00191034
Formula :	C16H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVCTWRNVKLXEQC-HNNXBMFYSA-N
M.W :	271.31	Pubchem ID :	104541
Synonyms :		Chemical Name :	(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid benzyl ester

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.33
TPSA :	72.55 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.492 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.268 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00804 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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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