Chemoinformaics analysis of l-alpha-pinene
Molecular Weight | 136.238 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 8 |
Exact Molecular Weight | 136.125 | nRing | 3 |
Solubility: LogS | -4.662 | nHRing | 0 |
Solubility: LogP | 4.125 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
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 | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 27.3687 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.449 |
Synth | 4.273 |
Natural Product Likeliness | 2.714 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.303 |
MDCK | 0.0000183 |
BBB | 0.896 |
PPB | 0.863375 |
VDSS | 1.73 |
FU | 0.125912 |
CYP1A2-inh | 0.469 |
CYP1A2-sub | 0.368 |
CYP2c19-inh | 0.267 |
CYP2c19-sub | 0.867 |
CYP2c9-inh | 0.312 |
CYP2c9-sub | 0.846 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.786 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.263 |
CL | 15.022 |
T12 | 0.114 |
hERG | 0.006 |
Ames | 0.002 |
ROA | 0.021 |
SkinSen | 0.158 |
Carcinogencity | 0.056 |
EI | 0.985 |
Respiratory | 0.825 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.908033 |