Chemoinformaics analysis of VINCAMENINE
Molecular Weight | 278.399 | nRot | 1 |
Heavy Atom Molecular Weight | 256.223 | nRig | 23 |
Exact Molecular Weight | 278.178 | nRing | 5 |
Solubility: LogS | -3.674 | nHRing | 4 |
Solubility: LogP | 4.219 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 48.5994 |
nHD | 0 | BPOL | 25.4906 |
QED | 0.758 |
Synth | 3.897 |
Natural Product Likeliness | 1.632 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.389 |
HIA | 0.004 |
CACO-2 | -4.802 |
MDCK | 0.0000196 |
BBB | 0.997 |
PPB | 0.835935 |
VDSS | 2.803 |
FU | 0.126206 |
CYP1A2-inh | 0.285 |
CYP1A2-sub | 0.613 |
CYP2c19-inh | 0.214 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.194 |
CYP2d6-inh | 0.986 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.913 |
CYP3a4-sub | 0.84 |
CL | 8.148 |
T12 | 0.257 |
hERG | 0.695 |
Ames | 0.348 |
ROA | 0.293 |
SkinSen | 0.307 |
Carcinogencity | 0.441 |
EI | 0.014 |
Respiratory | 0.458 |
NR-Aromatase | 0.88 |
Antiviral | No |
Prediction | 0.601676 |