((trans,trans)-4'-Pentyl-[1,1'-bi(cyclohexan)]-4-yl)methanol

Introduction

CAS No. :	82598-08-1	MDL No. :	MFCD16036281
Formula :	C18H34O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGQDWQYYUGUDAA-UHFFFAOYSA-N
M.W :	266.46	Pubchem ID :	5133859
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.57
TPSA :	20.23 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) :	-3.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	6.79
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	4.54
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	5.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00113 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.02
Solubility :	0.0000253 mg/ml ; 0.0000000951 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0198 mg/ml ; 0.0000741 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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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