Chemoinformaics analysis of gamma-Dodecalactone
Molecular Weight | 198.306 | nRot | 7 |
Heavy Atom Molecular Weight | 176.13 | nRig | 1 |
Exact Molecular Weight | 198.162 | nRing | 1 |
Solubility: LogS | -4.419 | nHRing | 1 |
Solubility: LogP | 4.609 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 36.3134 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.468 |
Synth | 3.1 |
Natural Product Likeliness | 1.157 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.269 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.571 |
MDCK | 0.0000126 |
BBB | 0.353 |
PPB | 0.956394 |
VDSS | 1.303 |
FU | 0.0270877 |
CYP1A2-inh | 0.254 |
CYP1A2-sub | 0.515 |
CYP2c19-inh | 0.322 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.277 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.067 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.484 |
CYP3a4-sub | 0.111 |
CL | 9.17 |
T12 | 0.342 |
hERG | 0.051 |
Ames | 0.002 |
ROA | 0.006 |
SkinSen | 0.821 |
Carcinogencity | 0.044 |
EI | 0.9 |
Respiratory | 0.024 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.649731 |