4,4'-(1,4-Phenylenebis(ethene-2,1-diyl))dibenzonitrile

Introduction

CAS No. :	13001-40-6	MDL No. :	MFCD00369832
Formula :	C24H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIAAMJMIIHTGBH-KQQUZDAGSA-N
M.W :	332.40	Pubchem ID :	5379112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.61
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	5.9
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	4.21
Log Po/w (SILICOS-IT) :	6.31
Consensus Log Po/w :	5.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000452 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.67
Solubility :	0.0000706 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000584 mg/ml ; 0.0000000176 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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