Chemoinformaics analysis of MYRICETIN-3-ARABINOSIDE
Molecular Weight | 450.352 | nRot | 3 |
Heavy Atom Molecular Weight | 432.208 | nRig | 24 |
Exact Molecular Weight | 450.08 | nRing | 4 |
Solubility: LogS | -3.949 | nHRing | 2 |
Solubility: LogP | 0.055 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 55.0263 |
nHD | 8 | BPOL | 24.1337 |
QED | 0.244 |
Synth | 4.072 |
Natural Product Likeliness | 2.074 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.609 |
HIA | 0.781 |
CACO-2 | -6.299 |
MDCK | 0.00000532 |
BBB | 0.016 |
PPB | 0.875711 |
VDSS | 0.88 |
FU | 0.155161 |
CYP1A2-inh | 0.089 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.007 |
CL | 4.257 |
T12 | 0.89 |
hERG | 0.033 |
Ames | 0.728 |
ROA | 0.039 |
SkinSen | 0.812 |
Carcinogencity | 0.031 |
EI | 0.367 |
Respiratory | 0.033 |
NR-Aromatase | 0.855 |
Antiviral | Yes |
Prediction | 0.83252 |