Chemoinformaics analysis of ? -Patchoulene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 204.188 | nRing | 3 |
Solubility: LogS | -5.444 | nHRing | 0 |
Solubility: LogP | 4.926 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
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 | 2 | 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 | 0.507 |
Synth | 4.794 |
Natural Product Likeliness | 2.536 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.642 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.661 |
MDCK | 0.0000142 |
BBB | 0.341 |
PPB | 0.980761 |
VDSS | 2.71 |
FU | 0.0205769 |
CYP1A2-inh | 0.247 |
CYP1A2-sub | 0.792 |
CYP2c19-inh | 0.364 |
CYP2c19-sub | 0.96 |
CYP2c9-inh | 0.398 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.474 |
CYP3a4-sub | 0.52 |
CL | 12.033 |
T12 | 0.05 |
hERG | 0.006 |
Ames | 0.011 |
ROA | 0.038 |
SkinSen | 0.047 |
Carcinogencity | 0.42 |
EI | 0.935 |
Respiratory | 0.957 |
NR-Aromatase | 0.158 |
Antiviral | Yes |
Prediction | 0.930264 |