Chemoinformaics analysis of epsilon-Cadinene
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 24 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -2.356 | nHRing | 0 |
Solubility: LogP | 5.82 | 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 | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
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 | 0.394 |
Synth | 3.254 |
Natural Product Likeliness | 2.616 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.338 |
Pgp-sub | 0.004 |
HIA | 0.111 |
CACO-2 | -4.83 |
MDCK | 0.0000179 |
BBB | 0.003 |
PPB | 0.980559 |
VDSS | 0.513 |
FU | 0.0373662 |
CYP1A2-inh | 0.554 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.814 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.886 |
CYP2c9-sub | 0.814 |
CYP2d6-inh | 0.593 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.186 |
CYP3a4-sub | 0.103 |
CL | 4.862 |
T12 | 0.509 |
hERG | 0.023 |
Ames | 0.063 |
ROA | 0.973 |
SkinSen | 0.787 |
Carcinogencity | 0.813 |
EI | 0.244 |
Respiratory | 0.359 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.86709 |