Chemoinformaics analysis of PATCHOULANE
Molecular Weight | 206.373 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 206.203 | nRing | 3 |
Solubility: LogS | -6.154 | nHRing | 0 |
Solubility: LogP | 5.061 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 41 | 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 | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 42.3866 |
nHD | 0 | BPOL | 26.0834 |
QED | 0.547 |
Synth | 5.289 |
Natural Product Likeliness | 2.862 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.646 |
MDCK | 0.0000124 |
BBB | 0.866 |
PPB | 0.971672 |
VDSS | 2.281 |
FU | 0.03693 |
CYP1A2-inh | 0.271 |
CYP1A2-sub | 0.774 |
CYP2c19-inh | 0.27 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.393 |
CYP2c9-sub | 0.825 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.327 |
CL | 16.76 |
T12 | 0.067 |
hERG | 0.031 |
Ames | 0.015 |
ROA | 0.037 |
SkinSen | 0.701 |
Carcinogencity | 0.053 |
EI | 0.458 |
Respiratory | 0.863 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.933264 |