Chemoinformaics analysis of Monodemalonylmonardaein
Molecular Weight | 827.721 | nRot | 13 |
Heavy Atom Molecular Weight | 788.409 | nRig | 39 |
Exact Molecular Weight | 827.203 | nRing | 6 |
Solubility: LogS | -3.707 | nHRing | 3 |
Solubility: LogP | 1.654 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 3 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 39 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 20 | No. of Arom Bond | 23 |
nHA | 18 | APOL | 107.175 |
nHD | 10 | BPOL | 53.8811 |
QED | 0.037 |
Synth | 5.303 |
Natural Product Likeliness | 1.284 |
NR-PPAR-gamma | 0.974 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.994 |
HIA | 0.779 |
CACO-2 | -6.79 |
MDCK | 0.0000276 |
BBB | 0.069 |
PPB | 0.938494 |
VDSS | 0.613 |
FU | 0.0859529 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.005 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.855 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.003 |
CL | 1.595 |
T12 | 0.906 |
hERG | 0.073 |
Ames | 0.382 |
ROA | 0.071 |
SkinSen | 0.093 |
Carcinogencity | 0.236 |
EI | 0.011 |
Respiratory | 0.006 |
NR-Aromatase | 0.548 |
Antiviral | Yes |
Prediction | 0.810405 |