Chemoinformaics analysis of Vanicoside B
Molecular Weight | 956.903 | nRot | 18 |
Heavy Atom Molecular Weight | 908.519 | nRig | 43 |
Exact Molecular Weight | 956.274 | nRing | 6 |
Solubility: LogS | -3.438 | nHRing | 2 |
Solubility: LogP | 4.301 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 69 | No. of Aromatic Carbocycles | 4 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 49 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 20 | No. of Arom Bond | 24 |
nHA | 20 | APOL | 129.876 |
nHD | 8 | BPOL | 65.5139 |
QED | 0.04 |
Synth | 5.446 |
Natural Product Likeliness | 1.006 |
NR-PPAR-gamma | 0.993 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.991 |
HIA | 0.967 |
CACO-2 | -6.406 |
MDCK | 0.0000316 |
BBB | 0.02 |
PPB | 1.03636 |
VDSS | 0.233 |
FU | 0.0109393 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.54 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.698 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.624 |
CYP2d6-sub | 0.597 |
CYP3a4-inh | 0.788 |
CYP3a4-sub | 0.337 |
CL | 4.76 |
T12 | 0.927 |
hERG | 0.17 |
Ames | 0.266 |
ROA | 0.156 |
SkinSen | 0.99 |
Carcinogencity | 0.175 |
EI | 0.061 |
Respiratory | 0.007 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.887315 |