Chemoinformaics analysis of VINCARODINE
Molecular Weight | 398.459 | nRot | 3 |
Heavy Atom Molecular Weight | 372.251 | nRig | 26 |
Exact Molecular Weight | 398.184 | nRing | 6 |
Solubility: LogS | -3.056 | nHRing | 5 |
Solubility: LogP | 3.05 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 7 | APOL | 60.2866 |
nHD | 1 | BPOL | 35.5794 |
QED | 0.797 |
Synth | 5.386 |
Natural Product Likeliness | 1.073 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.958 |
HIA | 0.014 |
CACO-2 | -5.133 |
MDCK | 0.0000099 |
BBB | 0.982 |
PPB | 0.848645 |
VDSS | 2.915 |
FU | 0.0947243 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.775 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.376 |
CYP2d6-inh | 0.266 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.771 |
CYP3a4-sub | 0.925 |
CL | 13.306 |
T12 | 0.16 |
hERG | 0.127 |
Ames | 0.888 |
ROA | 0.424 |
SkinSen | 0.025 |
Carcinogencity | 0.965 |
EI | 0.009 |
Respiratory | 0.652 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.72569 |