3-(Trifluoromethyl)cyclohexanone

Introduction

CAS No. :	585-36-4	MDL No. :	MFCD00034662
Formula :	C7H9F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHADNJOEQWBXAR-UHFFFAOYSA-N
M.W :	166.14	Pubchem ID :	2779355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.04
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.03 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.05 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.37 mg/ml ; 0.00824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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