2-(1-Hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione

Introduction

CAS No. :	94142-97-9	MDL No. :	MFCD03001669
Formula :	C10H14O3	Boiling Point :	-
Linear Structure Formula :	C6H4(CH3)2(O)2(C(CH3)OH)	InChI Key :	DIJDAMFZOHSRID-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	566977
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.31
TPSA :	54.37 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.76 mg/ml ; 0.00965 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.7 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.14 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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