Chemoinformaics analysis of 6,6,7-Trimethyl-octane-2,5-dione
Molecular Weight | 184.279 | nRot | 5 |
Heavy Atom Molecular Weight | 164.119 | nRig | 2 |
Exact Molecular Weight | 184.146 | nRing | 0 |
Solubility: LogS | -1.695 | nHRing | 0 |
Solubility: LogP | 1.619 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 33.3099 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.658 |
Synth | 2.721 |
Natural Product Likeliness | 0.598 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.609 |
Pgp-sub | 0.008 |
HIA | 0.01 |
CACO-2 | -4.607 |
MDCK | 0.0000219 |
BBB | 0.978 |
PPB | 0.763334 |
VDSS | 0.564 |
FU | 0.401758 |
CYP1A2-inh | 0.138 |
CYP1A2-sub | 0.842 |
CYP2c19-inh | 0.178 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.82 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.299 |
CL | 7.453 |
T12 | 0.826 |
hERG | 0.004 |
Ames | 0.024 |
ROA | 0.03 |
SkinSen | 0.114 |
Carcinogencity | 0.064 |
EI | 0.96 |
Respiratory | 0.197 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.730341 |