Chemoinformaics analysis of Methyl trisporate C
Molecular Weight | 320.429 | nRot | 6 |
Heavy Atom Molecular Weight | 292.205 | nRig | 10 |
Exact Molecular Weight | 320.199 | nRing | 1 |
Solubility: LogS | -3.568 | nHRing | 0 |
Solubility: LogP | 2.369 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 53.6082 |
nHD | 1 | BPOL | 31.5618 |
QED | 0.601 |
Synth | 3.958 |
Natural Product Likeliness | 2.26 |
NR-PPAR-gamma | 0.869 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.186 |
Pgp-sub | 0.414 |
HIA | 0.009 |
CACO-2 | -4.599 |
MDCK | 0.0000188 |
BBB | 0.77 |
PPB | 0.782377 |
VDSS | 0.676 |
FU | 0.303358 |
CYP1A2-inh | 0.157 |
CYP1A2-sub | 0.884 |
CYP2c19-inh | 0.678 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.525 |
CYP2d6-sub | 0.5 |
CYP3a4-inh | 0.573 |
CYP3a4-sub | 0.499 |
CL | 8.9 |
T12 | 0.695 |
hERG | 0.001 |
Ames | 0.173 |
ROA | 0.127 |
SkinSen | 0.12 |
Carcinogencity | 0.418 |
EI | 0.077 |
Respiratory | 0.72 |
NR-Aromatase | 0.762 |
Antiviral | Yes |
Prediction | 0.70471 |