(Chloro(2-chlorophenyl)methylene)dibenzene

Introduction

CAS No. :	42074-68-0	MDL No. :	MFCD00040399
Formula :	C19H14Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFLSOKIMYBSASW-UHFFFAOYSA-N
M.W :	313.22	Pubchem ID :	94524
Synonyms :		Chemical Name :	(Chloro(2-chlorophenyl)methylene)dibenzene

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.07
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	6.21
Log Po/w (WLOGP) :	5.76
Log Po/w (MLOGP) :	6.12
Log Po/w (SILICOS-IT) :	6.14
Consensus Log Po/w :	5.49

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000232 mg/ml ; 0.00000074 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.0
Solubility :	0.000317 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.000000634 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H290-H314	Packing Group:	Ⅲ
GHS Pictogram:

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