Chemoinformaics analysis of Trifolirhizin
Molecular Weight | 446.408 | nRot | 3 |
Heavy Atom Molecular Weight | 424.232 | nRig | 30 |
Exact Molecular Weight | 446.121 | nRing | 6 |
Solubility: LogS | -4.405 | nHRing | 4 |
Solubility: LogP | 0.871 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 59.4294 |
nHD | 4 | BPOL | 32.4866 |
QED | 0.518 |
Synth | 4.269 |
Natural Product Likeliness | 2.173 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.433 |
HIA | 0.006 |
CACO-2 | -6.14 |
MDCK | 0.0000345 |
BBB | 0.069 |
PPB | 0.951162 |
VDSS | 0.626 |
FU | 0.0359459 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.385 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.678 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.479 |
CYP2d6-inh | 0.814 |
CYP2d6-sub | 0.292 |
CYP3a4-inh | 0.805 |
CYP3a4-sub | 0.289 |
CL | 4.407 |
T12 | 0.167 |
hERG | 0.145 |
Ames | 0.92 |
ROA | 0.046 |
SkinSen | 0.401 |
Carcinogencity | 0.884 |
EI | 0.03 |
Respiratory | 0.06 |
NR-Aromatase | 0.155 |
Antiviral | Yes |
Prediction | 0.943017 |