(trans,trans)-4-Ethoxy-4'-propyl-1,1'-bi(cyclohexane)

Introduction

CAS No. :	95756-62-0	MDL No. :	MFCD22421614
Formula :	C17H32O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFNGXXFOYRNZIV-UHFFFAOYSA-N
M.W :	252.44	Pubchem ID :	559130
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.69
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	6.05
Log Po/w (WLOGP) :	5.19
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	4.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00328 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.02
Solubility :	0.000239 mg/ml ; 0.000000948 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0238 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.82

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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