Chemoinformaics analysis of 2-ISOPROPYL-2,5-DIMETHYLCYCLOHEXANONE


Molecular Weight 168.28 nRot 1
Heavy Atom Molecular Weight 148.12 nRig 7
Exact Molecular Weight 168.151 nRing 1
Solubility: LogS -2.767 nHRing 0
Solubility: LogP 2.912 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 32.5079
nHD 0 BPOL 20.9321
QED 0.588
Synth 3.602
Natural Product Likeliness 1.643
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.444
MDCK 0.0000235
BBB 0.968
PPB 0.862939
VDSS 0.972
FU 0.175686
CYP1A2-inh 0.351
CYP1A2-sub 0.803
CYP2c19-inh 0.329
CYP2c19-sub 0.947
CYP2c9-inh 0.209
CYP2c9-sub 0.722
CYP2d6-inh 0.014
CYP2d6-sub 0.272
CYP3a4-inh 0.126
CYP3a4-sub 0.331
CL 15.421
T12 0.731
hERG 0.007
Ames 0.041
ROA 0.086
SkinSen 0.161
Carcinogencity 0.105
EI 0.931
Respiratory 0.452
NR-Aromatase 0.008
Antiviral No
Prediction 0.812191