Chemoinformaics analysis of ?-phellendrene
Molecular Weight | 136.238 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 136.125 | nRing | 1 |
Solubility: LogS | -4.209 | nHRing | 0 |
Solubility: LogP | 3.685 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 27.3687 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.519 |
Synth | 3.826 |
Natural Product Likeliness | 3.438 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.382 |
MDCK | 0.0000285 |
BBB | 0.969 |
PPB | 0.895743 |
VDSS | 2.149 |
FU | 0.084733 |
CYP1A2-inh | 0.409 |
CYP1A2-sub | 0.38 |
CYP2c19-inh | 0.142 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.211 |
CYP2c9-sub | 0.347 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.653 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.567 |
CL | 11.289 |
T12 | 0.479 |
hERG | 0.031 |
Ames | 0.024 |
ROA | 0.045 |
SkinSen | 0.93 |
Carcinogencity | 0.874 |
EI | 0.906 |
Respiratory | 0.911 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.938956 |