(2,3-Dimethylbutane-2,3-diyl)dibenzene

Introduction

CAS No. :	1889-67-4	MDL No. :	MFCD00053713
Formula :	C18H22	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGTUJZTUQFXBIH-UHFFFAOYSA-N
M.W :	238.37	Pubchem ID :	74681
Synonyms :		Chemical Name :	(2,3-Dimethylbutane-2,3-diyl)dibenzene

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.7
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	5.89
Log Po/w (WLOGP) :	4.94
Log Po/w (MLOGP) :	6.31
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	5.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00113 mg/ml ; 0.00000474 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000518 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.0000646 mg/ml ; 0.000000271 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.46

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

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