Alternatived Products of [ 147622-85-3 ]
Product Details of [ 147622-85-3 ]
CAS No. : 147622-85-3
MDL No. : MFCD26143179
Formula :
C18 H22 F2 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : IUJMYVYPSSBPCX-UHFFFAOYSA-N
M.W :
292.36
Pubchem ID : 11493045
Synonyms :
Calculated chemistry of [ 147622-85-3 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.61
Num. rotatable bonds :
2
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
80.17
TPSA :
17.07 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-4.68 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.3
Log Po/w (XLOGP3) :
4.8
Log Po/w (WLOGP) :
5.84
Log Po/w (MLOGP) :
4.87
Log Po/w (SILICOS-IT) :
5.38
Consensus Log Po/w :
4.84
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.76
Solubility :
0.00513 mg/ml ; 0.0000175 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.89
Solubility :
0.00376 mg/ml ; 0.0000129 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.48
Solubility :
0.00097 mg/ml ; 0.00000332 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.06
Safety of [ 147622-85-3 ]
Application In Synthesis of [ 147622-85-3 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 147622-85-3 ]
1
[ 147622-85-3 ]
[ 157396-55-9 ]
2
[ 147622-85-3 ]
trans-1-[trans-4-(3,4-difluorophenyl)cyclohexyl]-4-(trifluoromethoxy)cyclohexane
[ No CAS ]
3
[ 147622-85-3 ]
O-{trans-4-[trans-4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl} S-methyl dithiocarbonate
[ No CAS ]
4
[ 147622-85-3 ]
4-(3,4-Difluoro-phenyl)-4'-methoxy-bicyclohexyl
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Formic acid was added to a toluene solution of the product, followed by stirring at room temperature for 4 hours. Water was added thereto, and the organic layer was separated, washed with a sodium bicarbonate aqueous solution, and dried. The solvent was removed by distillation, and the residue was recrystallized from ethanol to obtain white crystals of 4-[trans-4-(3,4-difluorophenyl)cyclohexyl]cyclohexanone.
6
[ 147622-85-3 ]
C28 H35 F2 N3
[ No CAS ]
7
[ 4931-00-4 ]
[ 147622-85-3 ]
C24 H29 F2 N3
[ No CAS ]