(S)-2-Amino-3-(4-benzoylphenyl)propanoic acid

Introduction

CAS No. :	104504-45-2	MDL No. :	MFCD00238102
Formula :	C16H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVIDEEHSOPHZBR-AWEZNQCLSA-N
M.W :	269.30	Pubchem ID :	7020128
Synonyms :	H-Bpa-OH H-Phe(4-Bz)-OH	Chemical Name :	(S)-2-Amino-3-(4-benzoylphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.38
TPSA :	80.39 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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	4.59 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	8.96 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0125 mg/ml ; 0.0000466 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

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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