Chemoinformaics analysis of Mecambrine
Molecular Weight | 295.338 | nRot | 0 |
Heavy Atom Molecular Weight | 278.202 | nRig | 25 |
Exact Molecular Weight | 295.121 | nRing | 5 |
Solubility: LogS | -2.103 | nHRing | 2 |
Solubility: LogP | 1.932 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 44.9015 |
nHD | 0 | BPOL | 23.1045 |
QED | 0.736 |
Synth | 4.243 |
Natural Product Likeliness | 1.851 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.681 |
MDCK | 0.0000319 |
BBB | 0.974 |
PPB | 0.859408 |
VDSS | 1.5 |
FU | 0.0627837 |
CYP1A2-inh | 0.664 |
CYP1A2-sub | 0.616 |
CYP2c19-inh | 0.679 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.771 |
CYP2d6-inh | 0.893 |
CYP2d6-sub | 0.698 |
CYP3a4-inh | 0.668 |
CYP3a4-sub | 0.891 |
CL | 12.881 |
T12 | 0.807 |
hERG | 0.491 |
Ames | 0.032 |
ROA | 0.437 |
SkinSen | 0.89 |
Carcinogencity | 0.917 |
EI | 0.011 |
Respiratory | 0.976 |
NR-Aromatase | 0.11 |
Antiviral | Yes |
Prediction | 0.794325 |