2,3,5-Trimethylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	935-92-2	MDL No. :	MFCD00045537
Formula :	C9H10O2	Boiling Point :	-
Linear Structure Formula :	C6H(CH3)3O2	InChI Key :	QIXDHVDGPXBRRD-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	70291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.71
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.82 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	1.05 mg/ml ; 0.00697 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.972 mg/ml ; 0.00647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P405	UN#:	2811
Hazard Statements:	H301+H311-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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