Ethyl 2-oxocyclopentanecarboxylate

Introduction

CAS No. :	611-10-9	MDL No. :	MFCD00001412
Formula :	C8H12O3	Boiling Point :	-
Linear Structure Formula :	C2H5OCO(C5H7(O))	InChI Key :	JHZPNBKZPAWCJD-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	69136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.94
TPSA :	43.37 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	10.7 mg/ml ; 0.0684 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.58 mg/ml ; 0.0422 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	6.32 mg/ml ; 0.0405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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