Chemoinformaics analysis of Isolongifolene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 204.188 | nRing | 3 |
Solubility: LogS | -5.931 | nHRing | 0 |
Solubility: LogP | 5.483 | 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 | 5.235 |
Natural Product Likeliness | 2.867 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.1 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.543 |
MDCK | 0.0000109 |
BBB | 0.301 |
PPB | 0.959266 |
VDSS | 2.36 |
FU | 0.0417787 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.898 |
CYP2c19-inh | 0.586 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.371 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.84 |
CYP3a4-inh | 0.225 |
CYP3a4-sub | 0.235 |
CL | 5.218 |
T12 | 0.036 |
hERG | 0.004 |
Ames | 0.005 |
ROA | 0.062 |
SkinSen | 0.045 |
Carcinogencity | 0.193 |
EI | 0.979 |
Respiratory | 0.973 |
NR-Aromatase | 0.938 |
Antiviral | Yes |
Prediction | 0.931264 |