Chemoinformaics analysis of Virolongin B
Molecular Weight | 402.487 | nRot | 11 |
Heavy Atom Molecular Weight | 372.247 | nRig | 13 |
Exact Molecular Weight | 402.204 | nRing | 2 |
Solubility: LogS | -4.737 | nHRing | 0 |
Solubility: LogP | 4.053 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 63.2258 |
nHD | 0 | BPOL | 40.5122 |
QED | 0.517 |
Synth | 2.84 |
Natural Product Likeliness | 0.654 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.52 |
MDCK | 0.0000254 |
BBB | 0.019 |
PPB | 0.873226 |
VDSS | 0.623 |
FU | 0.122804 |
CYP1A2-inh | 0.252 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.648 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.571 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.227 |
CYP2d6-sub | 0.948 |
CYP3a4-inh | 0.948 |
CYP3a4-sub | 0.912 |
CL | 9.728 |
T12 | 0.73 |
hERG | 0.062 |
Ames | 0.057 |
ROA | 0.044 |
SkinSen | 0.868 |
Carcinogencity | 0.159 |
EI | 0.025 |
Respiratory | 0.037 |
NR-Aromatase | 0.56 |
Antiviral | No |
Prediction | 0.604214 |