Chemoinformaics analysis of Vincoside-Lactam
Molecular Weight | 498.532 | nRot | 4 |
Heavy Atom Molecular Weight | 468.292 | nRig | 33 |
Exact Molecular Weight | 498.2 | nRing | 6 |
Solubility: LogS | -2.34 | nHRing | 5 |
Solubility: LogP | 0.356 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 8 | No. of Arom Bond | 10 |
nHA | 8 | APOL | 72.0398 |
nHD | 5 | BPOL | 38.4522 |
QED | 0.383 |
Synth | 4.781 |
Natural Product Likeliness | 2.18 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.017 |
HIA | 0.865 |
CACO-2 | -5.519 |
MDCK | 0.0000114 |
BBB | 0.696 |
PPB | 0.781015 |
VDSS | 1.058 |
FU | 0.327002 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.235 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.45 |
CL | 1.089 |
T12 | 0.225 |
hERG | 0.266 |
Ames | 0.384 |
ROA | 0.969 |
SkinSen | 0.034 |
Carcinogencity | 0.964 |
EI | 0.006 |
Respiratory | 0.958 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.882934 |