Chemoinformaics analysis of 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Molecular Weight | 308.33 | nRot | 5 |
Heavy Atom Molecular Weight | 288.17 | nRig | 12 |
Exact Molecular Weight | 308.126 | nRing | 2 |
Solubility: LogS | -1.916 | nHRing | 1 |
Solubility: LogP | 1.594 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 44.8679 |
nHD | 2 | BPOL | 26.1401 |
QED | 0.813 |
Synth | 3.078 |
Natural Product Likeliness | 1.645 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.035 |
HIA | 0.016 |
CACO-2 | -4.828 |
MDCK | 0.0000342 |
BBB | 0.506 |
PPB | 0.62258 |
VDSS | 1.027 |
FU | 0.291498 |
CYP1A2-inh | 0.604 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.757 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.627 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.315 |
CL | 10.175 |
T12 | 0.762 |
hERG | 0.015 |
Ames | 0.056 |
ROA | 0.965 |
SkinSen | 0.235 |
Carcinogencity | 0.708 |
EI | 0.024 |
Respiratory | 0.704 |
NR-Aromatase | 0.692 |
Antiviral | Yes |
Prediction | 0.813044 |