Chemoinformaics analysis of omega-Cadinene
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 7 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -1.727 | nHRing | 0 |
Solubility: LogP | 1.442 | 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 | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
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 | 0.69 |
Synth | 2.085 |
Natural Product Likeliness | 0.735 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.021 |
CACO-2 | -4.797 |
MDCK | 0.0000147 |
BBB | 0.451 |
PPB | 0.864574 |
VDSS | 0.563 |
FU | 0.148156 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.785 |
CYP2d6-inh | 0.151 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.363 |
CYP3a4-sub | 0.192 |
CL | 14.476 |
T12 | 0.925 |
hERG | 0.02 |
Ames | 0.068 |
ROA | 0.016 |
SkinSen | 0.617 |
Carcinogencity | 0.024 |
EI | 0.969 |
Respiratory | 0.254 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.905931 |