4,4-Dichlorobenzophenone

Introduction

CAS No. :	90-98-2	MDL No. :	MFCD00000623
Formula :	C13H8Cl2O	Boiling Point :	-
Linear Structure Formula :	ClC6H4C(O)C6H4Cl	InChI Key :	OKISUZLXOYGIFP-UHFFFAOYSA-N
M.W :	251.11	Pubchem ID :	7034
Synonyms :	Bis(4-chlorophenyl) ketone	Chemical Name :	4,4-Dichlorobenzophenone

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 :	0.0
Molar Refractivity :	66.34
TPSA :	17.07 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) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	4.65
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.0032 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00267 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000199 mg/ml ; 0.000000794 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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