7-Ethoxy-4,7-dioxoheptanoic acid

Introduction

CAS No. :	1506-55-4	MDL No. :	MFCD00059093
Formula :	C9H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYEYJELELKLPLO-UHFFFAOYSA-N
M.W :	202.20	Pubchem ID :	568249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.63
TPSA :	80.67 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	114.0 mg/ml ; 0.561 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	38.0 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	9.93 mg/ml ; 0.0491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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