Chemoinformaics analysis of Nesodine
Molecular Weight | 434.532 | nRot | 2 |
Heavy Atom Molecular Weight | 404.292 | nRig | 31 |
Exact Molecular Weight | 434.209 | nRing | 5 |
Solubility: LogS | -6.28 | nHRing | 1 |
Solubility: LogP | 5.949 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 69.1038 |
nHD | 1 | BPOL | 36.1722 |
QED | 0.615 |
Synth | 5.551 |
Natural Product Likeliness | 2.22 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0.014 |
HIA | 0.003 |
CACO-2 | -4.731 |
MDCK | 0.0000268 |
BBB | 0.101 |
PPB | 0.986791 |
VDSS | 0.595 |
FU | 0.0126948 |
CYP1A2-inh | 0.486 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.939 |
CYP2c19-sub | 0.615 |
CYP2c9-inh | 0.866 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.23 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.562 |
CYP3a4-sub | 0.588 |
CL | 6.111 |
T12 | 0.094 |
hERG | 0.748 |
Ames | 0.869 |
ROA | 0.09 |
SkinSen | 0.954 |
Carcinogencity | 0.179 |
EI | 0.017 |
Respiratory | 0.904 |
NR-Aromatase | 0.848 |
Antiviral | Yes |
Prediction | 0.839595 |