Chemoinformaics analysis of Trichilin-H
Molecular Weight | 702.75 | nRot | 6 |
Heavy Atom Molecular Weight | 656.382 | nRig | 36 |
Exact Molecular Weight | 702.289 | nRing | 7 |
Solubility: LogS | -4.193 | nHRing | 3 |
Solubility: LogP | 2.201 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 14 | No. of Arom Bond | 5 |
nHA | 14 | APOL | 102.02 |
nHD | 2 | BPOL | 62.6395 |
QED | 0.249 |
Synth | 7.274 |
Natural Product Likeliness | 3.096 |
NR-PPAR-gamma | 0.837 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.995 |
HIA | 0.671 |
CACO-2 | -5.341 |
MDCK | 0.00014376 |
BBB | 0.37 |
PPB | 0.47166 |
VDSS | 1.435 |
FU | 0.436474 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.273 |
CYP3a4-sub | 0.467 |
CL | 3.552 |
T12 | 0.019 |
hERG | 0.038 |
Ames | 0.043 |
ROA | 0.987 |
SkinSen | 0.028 |
Carcinogencity | 0.041 |
EI | 0.013 |
Respiratory | 0.983 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.921418 |