6-Oxoheptanoic acid

Introduction

CAS No. :	3128-07-2	MDL No. :	MFCD00051479
Formula :	C7H12O3	Boiling Point :	No data available
Linear Structure Formula :	CH3C(O)(CH2)4COOH	InChI Key :	IZOQMUVIDMLRDC-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	98810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.73
TPSA :	54.37 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	41.3 mg/ml ; 0.287 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	17.3 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	9.42 mg/ml ; 0.0653 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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