(trans,trans)-4'-Propyl[1,1'-bicyclohexyl]-4-methanol

Introduction

CAS No. :	82562-85-4	MDL No. :	MFCD14636523
Formula :	C16H30O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALAOSSIICXVRMS-UHFFFAOYSA-N
M.W :	238.41	Pubchem ID :	11230165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.96
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) :	-3.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.7
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.0054 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.89
Solubility :	0.000306 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.113 mg/ml ; 0.000473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.34

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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