Chemoinformaics analysis of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXYMETHYL]-3,4,5-TRIHYDROXYOXAN-2-YL]OXYCHROMEN-2-ONE
Molecular Weight | 456.4 | nRot | 6 |
Heavy Atom Molecular Weight | 432.208 | nRig | 10 |
Exact Molecular Weight | 456.127 | nRing | 4 |
Solubility: LogS | -1.538 | nHRing | 3 |
Solubility: LogP | 1.99 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 12 | No. of Arom Bond | 11 |
nHA | 12 | APOL | 59.027 |
nHD | 6 | BPOL | 33.625 |
QED | 0.54 |
Synth | 1.898 |
Natural Product Likeliness | -1.927 |
NR-PPAR-gamma | 0.884 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.278 |
MDCK | 0.0000307 |
BBB | 0.535 |
PPB | 0.804581 |
VDSS | 2.43 |
FU | 0.173645 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.852 |
CYP2c19-inh | 0.507 |
CYP2c19-sub | 0.524 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.5 |
CYP2d6-inh | 0.856 |
CYP2d6-sub | 0.668 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.36 |
CL | 9.523 |
T12 | 0.593 |
hERG | 0.023 |
Ames | 0.435 |
ROA | 0.145 |
SkinSen | 0.353 |
Carcinogencity | 0.293 |
EI | 0.991 |
Respiratory | 0.919 |
NR-Aromatase | 0.102 |
Antiviral | Yes |
Prediction | 0.646978 |