2-Hydroxy-5-octanoylbenzoic acid

Introduction

CAS No. :	78418-01-6	MDL No. :	MFCD11846247
Formula :	C15H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXIGWKNBFPKCCD-UHFFFAOYSA-N
M.W :	264.32	Pubchem ID :	9838158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.46
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0171 mg/ml ; 0.0000646 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.07
Solubility :	0.000226 mg/ml ; 0.000000856 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0288 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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