Chemoinformaics analysis of Monardaein
Molecular Weight | 913.767 | nRot | 16 |
Heavy Atom Molecular Weight | 872.439 | nRig | 41 |
Exact Molecular Weight | 913.203 | nRing | 6 |
Solubility: LogS | -3.577 | nHRing | 3 |
Solubility: LogP | 1.651 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 3 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 23 | No. of Arom Bond | 23 |
nHA | 20 | APOL | 115.925 |
nHD | 10 | BPOL | 59.3595 |
QED | 0.024 |
Synth | 5.543 |
Natural Product Likeliness | 1.407 |
NR-PPAR-gamma | 0.855 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.994 |
HIA | 0.944 |
CACO-2 | -6.91 |
MDCK | 0.0000427 |
BBB | 0.026 |
PPB | 0.90306 |
VDSS | 0.578 |
FU | 0.101717 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.002 |
CL | 1.495 |
T12 | 0.971 |
hERG | 0.068 |
Ames | 0.386 |
ROA | 0.042 |
SkinSen | 0.569 |
Carcinogencity | 0.167 |
EI | 0.018 |
Respiratory | 0.013 |
NR-Aromatase | 0.279 |
Antiviral | Yes |
Prediction | 0.74886 |