H-D-Phe(4-NO2)-OH.HCl

Introduction

CAS No. :	147065-06-3	MDL No. :	MFCD14636441
Formula :	C9H11ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNPWOQZTJFYSEI-DDWIOCJRSA-N
M.W :	246.65	Pubchem ID :	51358153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.29
TPSA :	109.14 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) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-1.83
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	19.6 mg/ml ; 0.0796 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	10.4 mg/ml ; 0.0421 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	13.8 mg/ml ; 0.0558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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