4-(trans-4-Pentylcyclohexyl)phenol

Introduction

CAS No. :	82575-69-7	MDL No. :	MFCD00673750
Formula :	C17H26O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRAZRBGYBYIGRL-UHFFFAOYSA-N
M.W :	246.39	Pubchem ID :	4593765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.39
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	6.52
Log Po/w (WLOGP) :	5.25
Log Po/w (MLOGP) :	4.22
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.000999 mg/ml ; 0.00000406 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.74
Solubility :	0.0000446 mg/ml ; 0.000000181 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00225 mg/ml ; 0.00000912 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

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

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