7-Ethoxy-7-oxoheptanoic acid

Introduction

CAS No. :	33018-91-6	MDL No. :	MFCD00014383
Formula :	C9H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQYXFXWKKYGBNL-UHFFFAOYSA-N
M.W :	188.22	Pubchem ID :	118383
Synonyms :		Chemical Name :	7-Ethoxy-7-oxoheptanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.43
TPSA :	63.6 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	7.62 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.764 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.26 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.83

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

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