Chemoinformaics analysis of Nitidine
Molecular Weight | 348.378 | nRot | 2 |
Heavy Atom Molecular Weight | 330.234 | nRig | 25 |
Exact Molecular Weight | 348.123 | nRing | 5 |
Solubility: LogS | -7.797 | nHRing | 2 |
Solubility: LogP | 4.829 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 4 | No. of Arom Bond | 21 |
nHA | 4 | APOL | 51.3803 |
nHD | 0 | BPOL | 26.7117 |
QED | 0.409 |
Synth | 2.664 |
Natural Product Likeliness | 0.866 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 1 |
HIA | 0.005 |
CACO-2 | -5.019 |
MDCK | 0.0000819 |
BBB | 0.742 |
PPB | 0.708153 |
VDSS | 1.066 |
FU | 0.0311487 |
CYP1A2-inh | 0.869 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.377 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.907 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.341 |
CYP3a4-sub | 0.239 |
CL | 12.912 |
T12 | 0.213 |
hERG | 0.067 |
Ames | 0.884 |
ROA | 0.085 |
SkinSen | 0.705 |
Carcinogencity | 0.96 |
EI | 0.779 |
Respiratory | 0.867 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.603598 |