2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	490-91-5	MDL No. :	MFCD00001602
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEQHJBNSCLWCAE-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	10281
Synonyms :	NSC 2228	Chemical Name :	2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.52
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.09 mg/ml ; 0.00664 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.462 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.54 mg/ml ; 0.00938 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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