Chemoinformaics analysis of Mikanin
Molecular Weight | 344.319 | nRot | 4 |
Heavy Atom Molecular Weight | 328.191 | nRig | 18 |
Exact Molecular Weight | 344.09 | nRing | 3 |
Solubility: LogS | -3.957 | nHRing | 1 |
Solubility: LogP | 3.256 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 46.3427 |
nHD | 2 | BPOL | 23.8633 |
QED | 0.751 |
Synth | 2.3 |
Natural Product Likeliness | 1.107 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.816 |
MDCK | 0.0000251 |
BBB | 0.007 |
PPB | 0.884203 |
VDSS | 0.821 |
FU | 0.136917 |
CYP1A2-inh | 0.78 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.569 |
CYP2c19-sub | 0.114 |
CYP2c9-inh | 0.826 |
CYP2c9-sub | 0.827 |
CYP2d6-inh | 0.371 |
CYP2d6-sub | 0.733 |
CYP3a4-inh | 0.476 |
CYP3a4-sub | 0.237 |
CL | 2.55 |
T12 | 0.677 |
hERG | 0.081 |
Ames | 0.548 |
ROA | 0.227 |
SkinSen | 0.313 |
Carcinogencity | 0.071 |
EI | 0.384 |
Respiratory | 0.15 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.860228 |