4-(Hexyloxy)phenol

Introduction

CAS No. :	18979-55-0	MDL No. :	MFCD00002337
Formula :	C12H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIIIHRLCKLSYNH-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	29354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.99
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0663 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (Ali) :	-4.29
Solubility :	0.00997 mg/ml ; 0.0000513 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0205 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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