Chemoinformaics analysis of Betavulgaroside I
Molecular Weight | 955.057 | nRot | 10 |
Heavy Atom Molecular Weight | 884.497 | nRig | 47 |
Exact Molecular Weight | 954.446 | nRing | 8 |
Solubility: LogS | -3.636 | nHRing | 3 |
Solubility: LogP | 3.006 | No. of Aliphatic Rings | 8 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 137 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 141.206 |
nHD | 9 | BPOL | 85.8485 |
QED | 0.085 |
Synth | 6.464 |
Natural Product Likeliness | 2.451 |
NR-PPAR-gamma | 0.626 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.015 |
HIA | 0.938 |
CACO-2 | -6.423 |
MDCK | 0.0000269 |
BBB | 0.202 |
PPB | 0.800807 |
VDSS | 0.462 |
FU | 0.151406 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.441 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.004 |
CL | 0.599 |
T12 | 0.762 |
hERG | 0.005 |
Ames | 0.451 |
ROA | 0.186 |
SkinSen | 0.032 |
Carcinogencity | 0.17 |
EI | 0.007 |
Respiratory | 0.729 |
NR-Aromatase | 0.691 |
Antiviral | Yes |
Prediction | 0.855181 |