1,4-Diphenethylbenzene

Introduction

CAS No. :	1985-58-6	MDL No. :	MFCD12407076
Formula :	C22H22	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGRRPXGGTNIFEM-UHFFFAOYSA-N
M.W :	286.41	Pubchem ID :	12485016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.96
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	7.01
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	6.98
Log Po/w (SILICOS-IT) :	6.62
Consensus Log Po/w :	5.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.24
Solubility :	0.000164 mg/ml ; 0.000000573 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.83
Solubility :	0.0000428 mg/ml ; 0.000000149 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.04
Solubility :	0.000000258 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

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