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

Introduction

CAS No. :	82575-70-0	MDL No. :	MFCD09752070
Formula :	C17H32O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGORKSSOIBSSJH-UHFFFAOYSA-N
M.W :	252.44	Pubchem ID :	3126233
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 :	1.0
Molar Refractivity :	80.77
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) :	-3.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	4.35
Consensus Log Po/w :	4.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00252 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.44
Solubility :	0.0000915 mg/ml ; 0.000000362 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0472 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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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