Chemoinformaics analysis of Trifolione B
Molecular Weight | 318.457 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 18 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -1.793 | nHRing | 0 |
Solubility: LogP | 2.08 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 2 | BPOL | 30.9642 |
QED | 0.768 |
Synth | 4.965 |
Natural Product Likeliness | 3.598 |
NR-PPAR-gamma | 0.084 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.886 |
Pgp-sub | 0.986 |
HIA | 0.005 |
CACO-2 | -4.738 |
MDCK | 0.0000152 |
BBB | 0.797 |
PPB | 0.502612 |
VDSS | 0.801 |
FU | 0.485895 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.539 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.703 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.919 |
CYP3a4-sub | 0.454 |
CL | 7.953 |
T12 | 0.552 |
hERG | 0.059 |
Ames | 0.007 |
ROA | 0.95 |
SkinSen | 0.351 |
Carcinogencity | 0.947 |
EI | 0.117 |
Respiratory | 0.985 |
NR-Aromatase | 0.585 |
Antiviral | No |
Prediction | 0.686648 |