Chemoinformaics analysis of RENOXIDINE
Molecular Weight | 624.687 | nRot | 8 |
Heavy Atom Molecular Weight | 584.367 | nRig | 33 |
Exact Molecular Weight | 624.268 | nRing | 6 |
Solubility: LogS | -2.287 | nHRing | 3 |
Solubility: LogP | 2.903 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 10 | No. of Arom Bond | 16 |
nHA | 10 | APOL | 92.0017 |
nHD | 1 | BPOL | 56.5943 |
QED | 0.221 |
Synth | 4.79 |
Natural Product Likeliness | 1.16 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.852 |
Pgp-sub | 0.999 |
HIA | 0.96 |
CACO-2 | -5.571 |
MDCK | 0.0000469 |
BBB | 0.751 |
PPB | 0.70167 |
VDSS | 1.226 |
FU | 0.172186 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.546 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.827 |
CYP3a4-inh | 0.864 |
CYP3a4-sub | 0.933 |
CL | 9.295 |
T12 | 0.949 |
hERG | 0.223 |
Ames | 0.024 |
ROA | 0.896 |
SkinSen | 0.019 |
Carcinogencity | 0.017 |
EI | 0.009 |
Respiratory | 0.864 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.974084 |