(3,4-Diethylhexane-3,4-diyl)dibenzene

Introduction

CAS No. :	62678-48-2	MDL No. :	MFCD23142617
Formula :	C22H30	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYJRTMLRHSXSLS-UHFFFAOYSA-N
M.W :	294.47	Pubchem ID :	13047708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.92
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	8.05
Log Po/w (WLOGP) :	6.5
Log Po/w (MLOGP) :	7.21
Log Po/w (SILICOS-IT) :	6.63
Consensus Log Po/w :	6.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.68
Solubility :	0.0000617 mg/ml ; 0.000000209 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.9
Solubility :	0.00000367 mg/ml ; 0.0000000125 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000199 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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