Chemoinformaics analysis of Epoxynobilin
Molecular Weight | 362.422 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 20 |
Exact Molecular Weight | 362.173 | nRing | 3 |
Solubility: LogS | -2.291 | nHRing | 2 |
Solubility: LogP | 1.256 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 55.5486 |
nHD | 1 | BPOL | 33.0274 |
QED | 0.351 |
Synth | 5.208 |
Natural Product Likeliness | 3.719 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.369 |
Pgp-sub | 0.002 |
HIA | 0.074 |
CACO-2 | -4.796 |
MDCK | 0.0000199 |
BBB | 0.129 |
PPB | 0.790569 |
VDSS | 1.597 |
FU | 0.135755 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.266 |
CYP2c19-inh | 0.399 |
CYP2c19-sub | 0.761 |
CYP2c9-inh | 0.564 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.728 |
CYP3a4-sub | 0.43 |
CL | 8.104 |
T12 | 0.827 |
hERG | 0.293 |
Ames | 0.18 |
ROA | 0.873 |
SkinSen | 0.658 |
Carcinogencity | 0.054 |
EI | 0.04 |
Respiratory | 0.95 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.614651 |