2,4-Dichloro-1-(4-chloro-2-methoxyphenoxy)benzene

Introduction

CAS No. :	4640-01-1	MDL No. :	MFCD04039700
Formula :	C13H9Cl3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLYDHBBTVWMLFD-UHFFFAOYSA-N
M.W :	303.57	Pubchem ID :	627458
Synonyms :		Chemical Name :	2,4-Dichloro-1-(4-chloro-2-methoxyphenoxy)benzene

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.48
TPSA :	18.46 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) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	5.12
Log Po/w (WLOGP) :	5.45
Log Po/w (MLOGP) :	4.53
Log Po/w (SILICOS-IT) :	4.93
Consensus Log Po/w :	4.68

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00173 mg/ml ; 0.00000571 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.0017 mg/ml ; 0.0000056 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.62
Solubility :	0.0000732 mg/ml ; 0.000000241 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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