Chemoinformaics analysis of Dihydronitidine
Molecular Weight | 349.386 | nRot | 2 |
Heavy Atom Molecular Weight | 330.234 | nRig | 25 |
Exact Molecular Weight | 349.131 | nRing | 5 |
Solubility: LogS | -7.079 | nHRing | 2 |
Solubility: LogP | 5.057 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | 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 | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 52.0471 |
nHD | 0 | BPOL | 27.7149 |
QED | 0.693 |
Synth | 2.53 |
Natural Product Likeliness | 0.808 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.409 |
Pgp-sub | 0.979 |
HIA | 0.002 |
CACO-2 | -5.025 |
MDCK | 0.0000484 |
BBB | 0.179 |
PPB | 0.918169 |
VDSS | 0.721 |
FU | 0.0189009 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.969 |
CYP2c19-sub | 0.661 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.971 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.883 |
CYP3a4-sub | 0.366 |
CL | 13.97 |
T12 | 0.176 |
hERG | 0.186 |
Ames | 0.635 |
ROA | 0.055 |
SkinSen | 0.879 |
Carcinogencity | 0.894 |
EI | 0.044 |
Respiratory | 0.867 |
NR-Aromatase | 0.685 |
Antiviral | Yes |
Prediction | 0.806973 |