2,3,4,5-Tetramethylcyclopent-2-enone

Introduction

CAS No. :	54458-61-6	MDL No. :	MFCD00010248
Formula :	C9H14O	Boiling Point :	-
Linear Structure Formula :	C5H2(CH3)4O	InChI Key :	ARUAYSANQMCCEN-UHFFFAOYSA-N
M.W :	138.21	Pubchem ID :	41092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.99
TPSA :	17.07 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) :	2.2
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.26 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	2.73 mg/ml ; 0.0197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.901 mg/ml ; 0.00652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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