Diethyl 3-oxocyclopentane-1,1-dicarboxylate

Introduction

CAS No. :	180573-13-1	MDL No. :	MFCD28155104
Formula :	C11H16O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XBSAEVIOKMQREK-UHFFFAOYSA-N
M.W :	228.24	Pubchem ID :	10977226
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.39
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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	14.4 mg/ml ; 0.0632 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	6.08 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.75 mg/ml ; 0.00766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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