2-Hydroxy-6-pentadecylbenzoic acid

Introduction

CAS No. :	16611-84-0	MDL No. :	MFCD07368254
Formula :	C22H36O3	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)14C6H4OCO2H	InChI Key :	ADFWQBGTDJIESE-UHFFFAOYSA-N
M.W :	348.52	Pubchem ID :	167551
Synonyms :	Ginkgolic Acid C15:0;Hydroginkgolic acid;6-pentadecylsalicylic Acid	Chemical Name :	2-Hydroxy-6-pentadecylbenzoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	15
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.69
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.19
Log Po/w (XLOGP3) :	9.27
Log Po/w (WLOGP) :	6.72
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	6.73
Consensus Log Po/w :	6.37

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.03
Solubility :	0.0000326 mg/ml ; 0.0000000936 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.38
Solubility :	0.0000000146 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000214 mg/ml ; 0.0000000614 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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