Boc-D-Phe(4-CN)-OH

Introduction

CAS No. :	146727-62-0	MDL No. :	MFCD00672527
Formula :	C15H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMBLTLXJGNILPG-GFCCVEGCSA-N
M.W :	290.31	Pubchem ID :	2734494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.06
TPSA :	99.42 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.21 mg/ml ; 0.000723 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.00869 mg/ml ; 0.0000299 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.161 mg/ml ; 0.000556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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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