2-Hydroxy-n-octanoic Acid

Introduction

CAS No. :	617-73-2	MDL No. :	MFCD00014410
Formula :	C8H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKRDADVRIYVCCY-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	94180
Synonyms :		Chemical Name :	2-Hydroxy-n-octanoic Acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.5
TPSA :	57.53 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.77 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.305 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	12.0 mg/ml ; 0.0746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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