Chemoinformaics analysis of VINCAMINORINE
Molecular Weight | 354.494 | nRot | 2 |
Heavy Atom Molecular Weight | 324.254 | nRig | 24 |
Exact Molecular Weight | 354.231 | nRing | 5 |
Solubility: LogS | -3.787 | nHRing | 3 |
Solubility: LogP | 3.006 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 60.5478 |
nHD | 0 | BPOL | 36.1202 |
QED | 0.811 |
Synth | 4.595 |
Natural Product Likeliness | 1.715 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.941 |
Pgp-sub | 0.604 |
HIA | 0.006 |
CACO-2 | -4.835 |
MDCK | 0.0000196 |
BBB | 0.958 |
PPB | 0.611438 |
VDSS | 1.55 |
FU | 0.411223 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.698 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.914 |
CYP2d6-sub | 0.76 |
CYP3a4-inh | 0.861 |
CYP3a4-sub | 0.934 |
CL | 5.341 |
T12 | 0.337 |
hERG | 0.241 |
Ames | 0.017 |
ROA | 0.685 |
SkinSen | 0.055 |
Carcinogencity | 0.758 |
EI | 0.01 |
Respiratory | 0.938 |
NR-Aromatase | 0.871 |
Antiviral | No |
Prediction | 0.719117 |