Chemoinformaics analysis of ?-Chamipinene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 204.188 | nRing | 3 |
Solubility: LogS | -4.8 | nHRing | 0 |
Solubility: LogP | 5.539 | 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 | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
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 | 5.543 |
Natural Product Likeliness | 2.682 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.537 |
MDCK | 0.0000177 |
BBB | 0.106 |
PPB | 0.935181 |
VDSS | 2.482 |
FU | 0.0831077 |
CYP1A2-inh | 0.671 |
CYP1A2-sub | 0.658 |
CYP2c19-inh | 0.523 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.276 |
CYP2c9-sub | 0.299 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.778 |
CYP3a4-sub | 0.533 |
CL | 18.306 |
T12 | 0.054 |
hERG | 0.143 |
Ames | 0.007 |
ROA | 0.622 |
SkinSen | 0.367 |
Carcinogencity | 0.914 |
EI | 0.952 |
Respiratory | 0.956 |
NR-Aromatase | 0.262 |
Antiviral | Yes |
Prediction | 0.911264 |