4-(Heptyloxy)benzoic acid

Introduction

CAS No. :	15872-42-1	MDL No. :	MFCD00013992
Formula :	C14H20O3	Boiling Point :	No data available
Linear Structure Formula :	C6H4(OC7H15)CO2H	InChI Key :	ZRVIYEJYXIDATJ-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	85154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.74
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0345 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-5.14
Solubility :	0.00173 mg/ml ; 0.00000732 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.011 mg/ml ; 0.0000463 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.91

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

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