Chemoinformaics analysis of 3,3-Dimethyloctane-2,7-dione
Molecular Weight | 1079.28 | nRot | 19 |
Heavy Atom Molecular Weight | 988.561 | nRig | 1 |
Exact Molecular Weight | 1078.59 | nRing | 8 |
Solubility: LogS | -7.06 | nHRing | 4 |
Solubility: LogP | 11.535 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 75 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 53 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 166.165 |
nHD | 12 | BPOL | 107.649 |
QED | 0.14 |
Synth | 1.69 |
Natural Product Likeliness | 0.231 |
NR-PPAR-gamma | 0.944 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.254 |
MDCK | 0.00000556 |
BBB | 0.003 |
PPB | 0.994205 |
VDSS | 2.271 |
FU | 0.00529236 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.141 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.997 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.018 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.005 |
CL | 2.885 |
T12 | 0.112 |
hERG | 0.309 |
Ames | 0.004 |
ROA | 0.008 |
SkinSen | 0.967 |
Carcinogencity | 0.023 |
EI | 0.912 |
Respiratory | 0.717 |
NR-Aromatase | 0.103 |
Antiviral | Yes |
Prediction | 0.842586 |