Chemoinformaics analysis of Vindoline
Molecular Weight | 456.539 | nRot | 4 |
Heavy Atom Molecular Weight | 424.283 | nRig | 25 |
Exact Molecular Weight | 456.226 | nRing | 5 |
Solubility: LogS | -4.048 | nHRing | 3 |
Solubility: LogP | 2.508 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 70.0994 |
nHD | 1 | BPOL | 42.4666 |
QED | 0.541 |
Synth | 4.91 |
Natural Product Likeliness | 2.139 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.141 |
HIA | 0.877 |
CACO-2 | -5.107 |
MDCK | 0.0000512 |
BBB | 0.91 |
PPB | 0.600305 |
VDSS | 1.176 |
FU | 0.461665 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.284 |
CYP2d6-inh | 0.975 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.727 |
CYP3a4-sub | 0.734 |
CL | 1.975 |
T12 | 0.012 |
hERG | 0.06 |
Ames | 0.071 |
ROA | 0.962 |
SkinSen | 0.034 |
Carcinogencity | 0.928 |
EI | 0.023 |
Respiratory | 0.97 |
NR-Aromatase | 0.052 |
Antiviral | Yes |
Prediction | 0.908015 |