Chemoinformaics analysis of Mundulone
Molecular Weight | 434.488 | nRot | 2 |
Heavy Atom Molecular Weight | 408.28 | nRig | 28 |
Exact Molecular Weight | 434.173 | nRing | 5 |
Solubility: LogS | -2.326 | nHRing | 3 |
Solubility: LogP | 5.544 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 65.5686 |
nHD | 1 | BPOL | 33.8954 |
QED | 0.628 |
Synth | 3.675 |
Natural Product Likeliness | 2.213 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.004 |
HIA | 0.033 |
CACO-2 | -4.981 |
MDCK | 0.0000206 |
BBB | 0.054 |
PPB | 0.985063 |
VDSS | 0.348 |
FU | 0.0234635 |
CYP1A2-inh | 0.325 |
CYP1A2-sub | 0.821 |
CYP2c19-inh | 0.662 |
CYP2c19-sub | 0.134 |
CYP2c9-inh | 0.825 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.862 |
CYP2d6-sub | 0.724 |
CYP3a4-inh | 0.787 |
CYP3a4-sub | 0.663 |
CL | 3.056 |
T12 | 0.062 |
hERG | 0.315 |
Ames | 0.013 |
ROA | 0.776 |
SkinSen | 0.064 |
Carcinogencity | 0.854 |
EI | 0.016 |
Respiratory | 0.903 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.755854 |