(E)-1,2-Di-p-tolylethene

Introduction

CAS No. :	18869-29-9	MDL No. :	MFCD00136904
Formula :	C16H16	Boiling Point :	No data available
Linear Structure Formula :	H3CC6H4CHCHC6H4CH3	InChI Key :	KINZBJFIDFZQCB-VAWYXSNFSA-N
M.W :	208.30	Pubchem ID :	5462964
Synonyms :		Chemical Name :	(E)-1,2-Di-p-tolylethene

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.74
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	5.75
Log Po/w (SILICOS-IT) :	5.06
Consensus Log Po/w :	4.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00462 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00459 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000343 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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