Diethyl 2-oxopentanedioate

Introduction

CAS No. :	5965-53-7	MDL No. :	MFCD00032382
Formula :	C9H14O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NGRAIMFUWGFAEM-UHFFFAOYSA-N
M.W :	202.20	Pubchem ID :	80070
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 :	0.0
Molar Refractivity :	48.15
TPSA :	69.67 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	27.0 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.07 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	5.01 mg/ml ; 0.0248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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