2-Chloro-1-(4-chlorophenoxy)-4-nitrobenzene

Introduction

CAS No. :	22544-07-6	MDL No. :	MFCD00204156
Formula :	C12H7Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTCVXHVOOYCYNA-UHFFFAOYSA-N
M.W :	284.10	Pubchem ID :	89751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.8
TPSA :	55.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	4.04
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.0043 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.52
Solubility :	0.000854 mg/ml ; 0.000003 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00155 mg/ml ; 0.00000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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