Chemoinformaics analysis of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
Molecular Weight | 152.193 | nRot | 0 |
Heavy Atom Molecular Weight | 140.097 | nRig | 27 |
Exact Molecular Weight | 152.084 | nRing | 1 |
Solubility: LogS | -3.589 | nHRing | 0 |
Solubility: LogP | 3.339 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 24.6355 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.361 |
Synth | 5.094 |
Natural Product Likeliness | 3.178 |
NR-PPAR-gamma | 0.788 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.413 |
CACO-2 | -5.439 |
MDCK | 0.0000164 |
BBB | 0.422 |
PPB | 0.940577 |
VDSS | 0.48 |
FU | 0.0729369 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.29 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.126 |
CL | 2.446 |
T12 | 0.068 |
hERG | 0.002 |
Ames | 0.035 |
ROA | 0.154 |
SkinSen | 0.008 |
Carcinogencity | 0.035 |
EI | 0.012 |
Respiratory | 0.852 |
NR-Aromatase | 0.898 |
Antiviral | No |
Prediction | 0.913933 |