Chemoinformaics analysis of VINCADINE
Molecular Weight | 340.467 | nRot | 2 |
Heavy Atom Molecular Weight | 312.243 | nRig | 23 |
Exact Molecular Weight | 340.215 | nRing | 4 |
Solubility: LogS | -3.907 | nHRing | 3 |
Solubility: LogP | 3.967 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 57.5442 |
nHD | 1 | BPOL | 32.9738 |
QED | 0.844 |
Synth | 4.898 |
Natural Product Likeliness | 0.782 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.119 |
Pgp-sub | 0.911 |
HIA | 0.003 |
CACO-2 | -4.849 |
MDCK | 0.0000196 |
BBB | 0.918 |
PPB | 0.433685 |
VDSS | 2.896 |
FU | 0.566793 |
CYP1A2-inh | 0.265 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.141 |
CYP2d6-inh | 0.927 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.811 |
CL | 6.146 |
T12 | 0.087 |
hERG | 0.938 |
Ames | 0.015 |
ROA | 0.84 |
SkinSen | 0.069 |
Carcinogencity | 0.128 |
EI | 0.013 |
Respiratory | 0.984 |
NR-Aromatase | 0.498 |
Antiviral | Yes |
Prediction | 0.663904 |