Chemoinformaics analysis of VINCATHICINE
Molecular Weight | 808.973 | nRot | 7 |
Heavy Atom Molecular Weight | 752.525 | nRig | 49 |
Exact Molecular Weight | 808.405 | nRing | 11 |
Solubility: LogS | -4.12 | nHRing | 7 |
Solubility: LogP | 3.233 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 46 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 125.778 |
nHD | 2 | BPOL | 71.9976 |
QED | 0.239 |
Synth | 7.688 |
Natural Product Likeliness | 1.772 |
NR-PPAR-gamma | 0.259 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.716 |
HIA | 0.979 |
CACO-2 | -5.292 |
MDCK | 0.0000312 |
BBB | 0.131 |
PPB | 0.804418 |
VDSS | 1.481 |
FU | 0.234281 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.982 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.878 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.889 |
CYP3a4-sub | 0.941 |
CL | 2.062 |
T12 | 0.001 |
hERG | 0.506 |
Ames | 0.192 |
ROA | 0.999 |
SkinSen | 0.004 |
Carcinogencity | 0.967 |
EI | 0.008 |
Respiratory | 0.975 |
NR-Aromatase | 0.414 |
Antiviral | Yes |
Prediction | 0.796534 |