Boc-D-Phe(4-NH2)-OH

Introduction

CAS No. :	164332-89-2	MDL No. :	MFCD00236818
Formula :	C14H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDMVQEZKACRLDP-LLVKDONJSA-N
M.W :	280.32	Pubchem ID :	7019658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	75.75
TPSA :	101.65 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.408 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0196 mg/ml ; 0.0000699 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.43 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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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