(E)-1,2-Diphenylethene

Introduction

CAS No. :	103-30-0	MDL No. :	MFCD00064300
Formula :	C14H12	Boiling Point :	-
Linear Structure Formula :	(C6H5)CHCH(C6H5)	InChI Key :	PJANXHGTPQOBST-VAWYXSNFSA-N
M.W :	180.25	Pubchem ID :	638088
Synonyms :	(E)-Stilbene	Chemical Name :	(E)-1,2-Diphenylethene

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 :	61.81
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) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00583 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.00517 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00179 mg/ml ; 0.00000995 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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