Boc-4-phenyl-Phe-OH

Introduction

CAS No. :	147923-08-8	MDL No. :	MFCD00191184
Formula :	C20H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBVVKAUSAGHTSU-KRWDZBQOSA-N
M.W :	341.40	Pubchem ID :	2761796
Synonyms :	Boc-Bip(4,4')-OH	Chemical Name :	Boc-4-phenyl-Phe-OH

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.78
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0185 mg/ml ; 0.0000542 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00202 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.000749 mg/ml ; 0.00000219 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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