Octanedioic acid

Introduction

CAS No. :	505-48-6	MDL No. :	MFCD00004428
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	HCO2(CH2)6CO2H	InChI Key :	TYFQFVWCELRYAO-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	10457
Synonyms :	Octanedioic acid	Chemical Name :	Octanedioic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.11
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	13.6 mg/ml ; 0.0782 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.13 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	15.4 mg/ml ; 0.0885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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