Chemoinformaics analysis of Mikanolide
Molecular Weight | 290.271 | nRot | 0 |
Heavy Atom Molecular Weight | 276.159 | nRig | 23 |
Exact Molecular Weight | 290.079 | nRing | 5 |
Solubility: LogS | -2.867 | nHRing | 4 |
Solubility: LogP | 0.911 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 39.1971 |
nHD | 0 | BPOL | 22.7249 |
QED | 0.443 |
Synth | 6.329 |
Natural Product Likeliness | 2.596 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.03 |
CACO-2 | -5.225 |
MDCK | 0.00000998 |
BBB | 0.129 |
PPB | 0.89666 |
VDSS | 1.038 |
FU | 0.0946098 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.498 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.09 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.279 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.25 |
CL | 14.012 |
T12 | 0.132 |
hERG | 0.002 |
Ames | 0.051 |
ROA | 0.978 |
SkinSen | 0.309 |
Carcinogencity | 0.672 |
EI | 0.051 |
Respiratory | 0.811 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.861002 |