Chemoinformaics analysis of Pinene
Molecular Weight | 136.238 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 8 |
Exact Molecular Weight | 136.125 | nRing | 3 |
Solubility: LogS | -4.231 | nHRing | 0 |
Solubility: LogP | 4.068 | 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 | 4.501 |
Natural Product Likeliness | 2.493 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.469 |
MDCK | 0.0000217 |
BBB | 0.616 |
PPB | 0.950215 |
VDSS | 3.32 |
FU | 0.0331852 |
CYP1A2-inh | 0.729 |
CYP1A2-sub | 0.785 |
CYP2c19-inh | 0.375 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.191 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.598 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.257 |
CL | 13.866 |
T12 | 0.116 |
hERG | 0.004 |
Ames | 0.002 |
ROA | 0.019 |
SkinSen | 0.338 |
Carcinogencity | 0.104 |
EI | 0.985 |
Respiratory | 0.526 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.903033 |