Ethyl 3-oxocyclobutanecarboxylate

Introduction

CAS No. :	87121-89-9	MDL No. :	MFCD09834114
Formula :	C7H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BXBRFSMPBOTZHJ-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	22467070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.13
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	48.5 mg/ml ; 0.341 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	60.8 mg/ml ; 0.428 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	11.2 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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