Chemoinformaics analysis of Gymnopusin
Molecular Weight | 300.31 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 16 |
Exact Molecular Weight | 300.1 | nRing | 3 |
Solubility: LogS | -3.827 | nHRing | 0 |
Solubility: LogP | 3.332 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | 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 | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 43.0687 |
nHD | 2 | BPOL | 21.2593 |
QED | 0.725 |
Synth | 2.4 |
Natural Product Likeliness | 1.486 |
NR-PPAR-gamma | 0.909 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.048 |
HIA | 0.018 |
CACO-2 | -4.924 |
MDCK | 0.0000297 |
BBB | 0.019 |
PPB | 0.890326 |
VDSS | 0.546 |
FU | 0.139973 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.288 |
CYP2c19-sub | 0.377 |
CYP2c9-inh | 0.321 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.643 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.54 |
CYP3a4-sub | 0.215 |
CL | 11.82 |
T12 | 0.743 |
hERG | 0.093 |
Ames | 0.602 |
ROA | 0.351 |
SkinSen | 0.943 |
Carcinogencity | 0.094 |
EI | 0.958 |
Respiratory | 0.749 |
NR-Aromatase | 0.712 |
Antiviral | Yes |
Prediction | 0.741954 |