Chemoinformaics analysis of Eryvarin M
Molecular Weight | 316.309 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 316.095 | nRing | 3 |
Solubility: LogS | -3.942 | nHRing | 1 |
Solubility: LogP | 2.396 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 43.8707 |
nHD | 2 | BPOL | 22.1273 |
QED | 0.905 |
Synth | 2.897 |
Natural Product Likeliness | 1.531 |
NR-PPAR-gamma | 0.169 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.223 |
HIA | 0.009 |
CACO-2 | -4.776 |
MDCK | 0.0000179 |
BBB | 0.046 |
PPB | 0.978774 |
VDSS | 0.548 |
FU | 0.0315965 |
CYP1A2-inh | 0.877 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.701 |
CYP2c19-sub | 0.479 |
CYP2c9-inh | 0.706 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.588 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.763 |
CYP3a4-sub | 0.624 |
CL | 11.687 |
T12 | 0.756 |
hERG | 0.054 |
Ames | 0.212 |
ROA | 0.362 |
SkinSen | 0.482 |
Carcinogencity | 0.258 |
EI | 0.336 |
Respiratory | 0.238 |
NR-Aromatase | 0.265 |
Antiviral | Yes |
Prediction | 0.758761 |