Ethene-1,1-diyldibenzene

Introduction

CAS No. :	530-48-3	MDL No. :	MFCD00008583
Formula :	C14H12	Boiling Point :	No data available
Linear Structure Formula :	H2CC(C6H5)2	InChI Key :	ZMYIIHDQURVDRB-UHFFFAOYSA-N
M.W :	180.25	Pubchem ID :	10740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.02
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.00814 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.00895 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.000789 mg/ml ; 0.00000438 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	3082
Hazard Statements:	H302-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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