Chemoinformaics analysis of Sesquiterpene
Molecular Weight | 602.589 | nRot | 2 |
Heavy Atom Molecular Weight | 568.317 | nRig | 20 |
Exact Molecular Weight | 602.2 | nRing | 10 |
Solubility: LogS | -2.164 | nHRing | 6 |
Solubility: LogP | 0.571 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 30 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 83.197 |
nHD | 3 | BPOL | 47.997 |
QED | 0.479 |
Synth | 6.363 |
Natural Product Likeliness | 3.396 |
NR-PPAR-gamma | 0.157 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.746 |
Pgp-sub | 0.001 |
HIA | 0.363 |
CACO-2 | -5.315 |
MDCK | 0.000126929 |
BBB | 0.83 |
PPB | 0.195462 |
VDSS | 0.453 |
FU | 0.759811 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.294 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.721 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.356 |
CL | 8.376 |
T12 | 0.09 |
hERG | 0.008 |
Ames | 0.033 |
ROA | 0.987 |
SkinSen | 0.068 |
Carcinogencity | 0.156 |
EI | 0.017 |
Respiratory | 0.049 |
NR-Aromatase | 0.769 |
Antiviral | Yes |
Prediction | 0.628504 |