Chemoinformaics analysis of Methyl nigakinone
Molecular Weight | 280.283 | nRot | 2 |
Heavy Atom Molecular Weight | 268.187 | nRig | 20 |
Exact Molecular Weight | 280.085 | nRing | 4 |
Solubility: LogS | -3.232 | nHRing | 3 |
Solubility: LogP | 2.295 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 19 |
nHA | 5 | APOL | 39.3275 |
nHD | 0 | BPOL | 19.2285 |
QED | 0.566 |
Synth | 2.424 |
Natural Product Likeliness | 0.12 |
NR-PPAR-gamma | 0.692 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.777 |
MDCK | 0.0000225 |
BBB | 0.874 |
PPB | 0.940747 |
VDSS | 0.483 |
FU | 0.0398089 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.831 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.699 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.522 |
CYP3a4-sub | 0.624 |
CL | 5.177 |
T12 | 0.556 |
hERG | 0.115 |
Ames | 0.958 |
ROA | 0.148 |
SkinSen | 0.06 |
Carcinogencity | 0.963 |
EI | 0.336 |
Respiratory | 0.833 |
NR-Aromatase | 0.652 |
Antiviral | Yes |
Prediction | 0.661284 |