(E)-Prop-1-ene-1,2-diyldibenzene

Introduction

CAS No. :	833-81-8	MDL No. :	MFCD00026343
Formula :	C15H14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVZXISBUYCEVEV-OUKQBFOZSA-N
M.W :	194.27	Pubchem ID :	1549166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.62
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) :	-4.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	5.5
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00567 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.00557 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.000784 mg/ml ; 0.00000404 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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