Z-D-Phe(4-NO2)-OH

Introduction

CAS No. :	117402-88-7	MDL No. :	MFCD08275431
Formula :	C17H16N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UORCURAKJUSAHL-OAHLLOKOSA-N
M.W :	344.32	Pubchem ID :	14036707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.19
TPSA :	121.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.402 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0291 mg/ml ; 0.0000845 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0202 mg/ml ; 0.0000586 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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