2,6-Diisopropylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	1988-11-0	MDL No. :	MFCD18379392
Formula :	C12H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDXYWFGBQZICBD-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	642540
Synonyms :		Chemical Name :	2,6-Diisopropylcyclohexa-2,5-diene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.14
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.861 mg/ml ; 0.00448 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.426 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.643 mg/ml ; 0.00334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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