Tetramethylcyclobutane-1,3-dione

Introduction

CAS No. :	933-52-8	MDL No. :	MFCD00001331
Formula :	C8H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RGCDVHNITQEYPO-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	13617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.34
TPSA :	34.14 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.16 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.15 mg/ml ; 0.00824 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.76 mg/ml ; 0.00542 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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