Chemoinformaics analysis of Vincatin
Molecular Weight | 370.493 | nRot | 4 |
Heavy Atom Molecular Weight | 340.253 | nRig | 22 |
Exact Molecular Weight | 370.226 | nRing | 4 |
Solubility: LogS | -3.924 | nHRing | 3 |
Solubility: LogP | 2.808 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 61.3498 |
nHD | 0 | BPOL | 36.9882 |
QED | 0.764 |
Synth | 4.309 |
Natural Product Likeliness | 0.913 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.79 |
Pgp-sub | 0.53 |
HIA | 0.006 |
CACO-2 | -4.882 |
MDCK | 0.0000213 |
BBB | 0.995 |
PPB | 0.65172 |
VDSS | 1.154 |
FU | 0.548509 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.793 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.961 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.159 |
CYP2d6-inh | 0.908 |
CYP2d6-sub | 0.755 |
CYP3a4-inh | 0.787 |
CYP3a4-sub | 0.914 |
CL | 7.502 |
T12 | 0.177 |
hERG | 0.224 |
Ames | 0.034 |
ROA | 0.207 |
SkinSen | 0.055 |
Carcinogencity | 0.172 |
EI | 0.007 |
Respiratory | 0.625 |
NR-Aromatase | 0.822 |
Antiviral | No |
Prediction | 0.668793 |