Chemoinformaics analysis of Isomahanine
Molecular Weight | 347.458 | nRot | 3 |
Heavy Atom Molecular Weight | 322.258 | nRig | 21 |
Exact Molecular Weight | 347.189 | nRing | 4 |
Solubility: LogS | -5.113 | nHRing | 2 |
Solubility: LogP | 6.295 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 57.7838 |
nHD | 2 | BPOL | 27.3862 |
QED | 0.55 |
Synth | 3.514 |
Natural Product Likeliness | 2.661 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.022 |
HIA | 0.017 |
CACO-2 | -5.099 |
MDCK | 0.0000146 |
BBB | 0.091 |
PPB | 0.966236 |
VDSS | 3.254 |
FU | 0.0359614 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.48 |
CYP2c19-inh | 0.944 |
CYP2c19-sub | 0.233 |
CYP2c9-inh | 0.792 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.956 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.78 |
CYP3a4-sub | 0.255 |
CL | 10.844 |
T12 | 0.134 |
hERG | 0.584 |
Ames | 0.497 |
ROA | 0.423 |
SkinSen | 0.943 |
Carcinogencity | 0.883 |
EI | 0.652 |
Respiratory | 0.971 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.69498 |