Chemoinformaics analysis of Vincovaline
Molecular Weight | 172.224 | nRot | 4 |
Heavy Atom Molecular Weight | 156.096 | nRig | 24 |
Exact Molecular Weight | 172.11 | nRing | 1 |
Solubility: LogS | -3.764 | nHRing | 0 |
Solubility: LogP | 0.348 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 28.1047 |
nHD | 3 | BPOL | 16.0513 |
QED | 0.278 |
Synth | 4.014 |
Natural Product Likeliness | 1.911 |
NR-PPAR-gamma | 0.93 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.97 |
HIA | 0.932 |
CACO-2 | -6.15 |
MDCK | 0.0000218 |
BBB | 0.047 |
PPB | 0.834573 |
VDSS | 1.03 |
FU | 0.15208 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.421 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.022 |
CL | 4.814 |
T12 | 0.656 |
hERG | 0.019 |
Ames | 0.787 |
ROA | 0.11 |
SkinSen | 0.094 |
Carcinogencity | 0.032 |
EI | 0.017 |
Respiratory | 0.056 |
NR-Aromatase | 0.937 |
Antiviral | No |
Prediction | 0.943671 |