Chemoinformaics analysis of Mecambridine
Molecular Weight | 399.443 | nRot | 4 |
Heavy Atom Molecular Weight | 374.243 | nRig | 25 |
Exact Molecular Weight | 399.168 | nRing | 5 |
Solubility: LogS | -2.051 | nHRing | 3 |
Solubility: LogP | 2.021 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 59.3218 |
nHD | 1 | BPOL | 35.4702 |
QED | 0.847 |
Synth | 3.448 |
Natural Product Likeliness | 1.32 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.173 |
Pgp-sub | 0.23 |
HIA | 0.002 |
CACO-2 | -4.974 |
MDCK | 0.0000282 |
BBB | 0.965 |
PPB | 0.738146 |
VDSS | 1.181 |
FU | 0.176108 |
CYP1A2-inh | 0.263 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.144 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.695 |
CYP2d6-inh | 0.715 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.678 |
CYP3a4-sub | 0.919 |
CL | 10.282 |
T12 | 0.68 |
hERG | 0.039 |
Ames | 0.223 |
ROA | 0.523 |
SkinSen | 0.267 |
Carcinogencity | 0.698 |
EI | 0.013 |
Respiratory | 0.959 |
NR-Aromatase | 0.531 |
Antiviral | Yes |
Prediction | 0.730787 |