4-(Trans-4-butylcyclohexyl)phenol

Introduction

CAS No. :	88581-00-4	MDL No. :	MFCD00673752
Formula :	C16H24O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJXVTMAQPHVBEG-UHFFFAOYSA-N
M.W :	232.36	Pubchem ID :	19845546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.58
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	6.1
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00176 mg/ml ; 0.00000757 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.31
Solubility :	0.000115 mg/ml ; 0.000000494 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00536 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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