(Trans,trans)-4-(4-ethoxyphenyl)-4'-propyl-1,1'-bi(cyclohexane)

Introduction

CAS No. :	84656-78-0	MDL No. :	MFCD30478687
Formula :	C23H36O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXFZNZIPWAAKSA-UHFFFAOYSA-N
M.W :	328.53	Pubchem ID :	18605126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.74
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.78
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.86
Log Po/w (XLOGP3) :	8.58
Log Po/w (WLOGP) :	6.97
Log Po/w (MLOGP) :	5.58
Log Po/w (SILICOS-IT) :	6.16
Consensus Log Po/w :	6.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.07
Solubility :	0.0000279 mg/ml ; 0.0000000849 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.65
Solubility :	0.000000738 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.000101 mg/ml ; 0.000000308 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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