((Benzyloxy)carbonyl)phenylalanine

Introduction

CAS No. :	3588-57-6	MDL No. :	MFCD00063150
Formula :	C17H17NO4	Boiling Point :	-
Linear Structure Formula :	HOOCCH(CH2C6H5)NHCOOCH2C6H5	InChI Key :	RRONHWAVOYADJL-UHFFFAOYSA-N
M.W :	299.32	Pubchem ID :	100081
Synonyms :		Chemical Name :	((Benzyloxy)carbonyl)phenylalanine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.37
TPSA :	75.63 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) :	1.86
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.345 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.122 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00398 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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