3-Oxocyclobutanecarboxylic acid

Introduction

CAS No. :	23761-23-1	MDL No. :	MFCD00100900
Formula :	C5H6O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IENOFRJPUPTEMI-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	4913358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.01
TPSA :	54.37 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.02
Solubility :	118.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.13
Solubility :	153.0 mg/ml ; 1.34 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.04
Solubility :	124.0 mg/ml ; 1.09 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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

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