(Chloro(p-tolyl)methylene)dibenzene

Introduction

CAS No. :	23429-44-9	MDL No. :	MFCD01073758
Formula :	C20H17Cl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VUTZFAOGDXUYEJ-UHFFFAOYSA-N
M.W :	292.80	Pubchem ID :	4275903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.03
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) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	5.85
Log Po/w (SILICOS-IT) :	6.03
Consensus Log Po/w :	5.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000693 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00124 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.000000981 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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