3,3,5,5-Tetramethylcyclohexanone

Introduction

CAS No. :	14376-79-5	MDL No. :	MFCD00001640
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	OC(CH2C(CH3)2)2CH2	InChI Key :	OQJMHUOCLRCSED-UHFFFAOYSA-N
M.W :	154.25	Pubchem ID :	84399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.75
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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.567 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.381 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.175 mg/ml ; 0.00113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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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