Chemoinformaics analysis of trans-Cadinene ether
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 12 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -5.607 | nHRing | 0 |
Solubility: LogP | 5.11 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.548 |
Synth | 4.095 |
Natural Product Likeliness | 2.994 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.397 |
MDCK | 0.0000126 |
BBB | 0.952 |
PPB | 0.953625 |
VDSS | 2.878 |
FU | 0.0280215 |
CYP1A2-inh | 0.293 |
CYP1A2-sub | 0.601 |
CYP2c19-inh | 0.162 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.451 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.693 |
CYP3a4-inh | 0.316 |
CYP3a4-sub | 0.478 |
CL | 14.178 |
T12 | 0.06 |
hERG | 0.028 |
Ames | 0.013 |
ROA | 0.039 |
SkinSen | 0.044 |
Carcinogencity | 0.511 |
EI | 0.582 |
Respiratory | 0.037 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.905931 |