3-Chloro-4-(4-chlorophenoxy)aniline

Introduction

CAS No. :	24900-79-6	MDL No. :	MFCD00459649
Formula :	C12H9Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQOCWFFSZSSEDS-UHFFFAOYSA-N
M.W :	254.11	Pubchem ID :	90644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.38
TPSA :	35.25 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) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.00809 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00543 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.53
Solubility :	0.000746 mg/ml ; 0.00000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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