Bis(3-chlorophenyl)methanone

Introduction

CAS No. :	7094-34-0	MDL No. :	MFCD00045192
Formula :	C13H8Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSNQEKVWLZDWEG-UHFFFAOYSA-N
M.W :	251.11	Pubchem ID :	348303
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 :	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) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	4.65
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.0036 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00323 mg/ml ; 0.0000129 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 :	1.6

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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