4-(Hexyloxy)benzoic acid

Introduction

CAS No. :	1142-39-8	MDL No. :	MFCD00013991
Formula :	C13H18O3	Boiling Point :	No data available
Linear Structure Formula :	CH3(CH2)5OC6H4COOH	InChI Key :	HBQUXMZZODHFMJ-UHFFFAOYSA-N
M.W :	222.28	Pubchem ID :	70834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.93
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0729 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (Ali) :	-4.56
Solubility :	0.00605 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0261 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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