2-Acetyl-1-cyclohexanone

Introduction

CAS No. :	874-23-7	MDL No. :	MFCD00001633
Formula :	C8H12O2	Boiling Point :	-
Linear Structure Formula :	(CH2)4COCHCOCH3	InChI Key :	OEKATORRSPXJHE-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	13400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.86
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	8.77 mg/ml ; 0.0625 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	9.02 mg/ml ; 0.0643 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	4.29 mg/ml ; 0.0306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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