Chemoinformaics analysis of (5s,6r,7s,8r)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromen-4-one
Molecular Weight | 214.173 | nRot | 0 |
Heavy Atom Molecular Weight | 204.093 | nRig | 12 |
Exact Molecular Weight | 214.048 | nRing | 2 |
Solubility: LogS | -1.004 | nHRing | 1 |
Solubility: LogP | -1.345 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 26.5099 |
nHD | 4 | BPOL | 12.6361 |
QED | 0.415 |
Synth | 4.318 |
Natural Product Likeliness | 1.927 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.695 |
HIA | 0.227 |
CACO-2 | -5.379 |
MDCK | 0.0000369 |
BBB | 0.347 |
PPB | 0.475545 |
VDSS | 0.725 |
FU | 0.452587 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.406 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.614 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.03 |
CL | 1.572 |
T12 | 0.763 |
hERG | 0.072 |
Ames | 0.045 |
ROA | 0.127 |
SkinSen | 0.119 |
Carcinogencity | 0.183 |
EI | 0.07 |
Respiratory | 0.293 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.918167 |