2,4-Dihydroxy-6-pentylbenzoic acid

Introduction

CAS No. :	491-72-5	MDL No. :	MFCD28383644
Formula :	C12H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXFKFRRXJUJGSS-UHFFFAOYSA-N
M.W :	224.25	Pubchem ID :	2826719
Synonyms :	OA;Olivetolcarboxylic Acid;Olivetolate;OLA	Chemical Name :	2,4-Dihydroxy-6-pentylbenzoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.64
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0685 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (Ali) :	-5.03
Solubility :	0.00207 mg/ml ; 0.00000925 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.52 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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