Chemoinformaics analysis of 1,2,4-TRIMETHOXY-12-METHYL-[1,3]BENZODIOXOLO[5,6-C]PHENANTHRIDIN-12-IUM
Molecular Weight | 378.404 | nRot | 3 |
Heavy Atom Molecular Weight | 358.244 | nRig | 7 |
Exact Molecular Weight | 378.134 | nRing | 5 |
Solubility: LogS | -0.397 | nHRing | 2 |
Solubility: LogP | -1.94 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 18 |
No. of Oxygen atom | 5 | No. of Arom Bond | 21 |
nHA | 5 | APOL | 55.1859 |
nHD | 0 | BPOL | 30.4541 |
QED | 0.318 |
Synth | 3.598 |
Natural Product Likeliness | 2.249 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.137 |
HIA | 0.893 |
CACO-2 | -6.115 |
MDCK | 0.00684161 |
BBB | 0.831 |
PPB | 0.121355 |
VDSS | 0.459 |
FU | 0.725219 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.01 |
CL | 1.556 |
T12 | 0.671 |
hERG | 0.019 |
Ames | 0.031 |
ROA | 0.011 |
SkinSen | 0.031 |
Carcinogencity | 0.005 |
EI | 0.282 |
Respiratory | 0.019 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.704608 |