Chemoinformaics analysis of VINCAMEDINE
Molecular Weight | 408.498 | nRot | 2 |
Heavy Atom Molecular Weight | 380.274 | nRig | 27 |
Exact Molecular Weight | 408.205 | nRing | 7 |
Solubility: LogS | -3.643 | nHRing | 5 |
Solubility: LogP | 2.558 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 24 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 64.1582 |
nHD | 0 | BPOL | 36.7178 |
QED | 0.553 |
Synth | 6.597 |
Natural Product Likeliness | 2.276 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.442 |
HIA | 0.233 |
CACO-2 | -4.893 |
MDCK | 0.0000342 |
BBB | 0.816 |
PPB | 0.617078 |
VDSS | 1.439 |
FU | 0.465239 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.225 |
CYP2d6-inh | 0.8 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.77 |
CYP3a4-sub | 0.89 |
CL | 6.937 |
T12 | 0.039 |
hERG | 0.001 |
Ames | 0.024 |
ROA | 0.954 |
SkinSen | 0.075 |
Carcinogencity | 0.843 |
EI | 0.015 |
Respiratory | 0.969 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.785826 |