2-Methylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	553-97-9	MDL No. :	MFCD00001603
Formula :	C7H6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTWDKFNVVLAELH-UHFFFAOYSA-N
M.W :	122.12	Pubchem ID :	11122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.1
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	10.9 mg/ml ; 0.089 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	11.8 mg/ml ; 0.0965 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	13.8 mg/ml ; 0.113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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