Chemoinformaics analysis of [(2R,3R,4S,5R,6S)-3,5-DIHYDROXY-6-[5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXY-4-[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]OXYOXAN-2-YL]METHYL (E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE
Molecular Weight | 724.671 | nRot | 10 |
Heavy Atom Molecular Weight | 692.415 | nRig | 8 |
Exact Molecular Weight | 724.179 | nRing | 6 |
Solubility: LogS | -1.72 | nHRing | 2 |
Solubility: LogP | 1.839 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 4 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 39 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 14 | No. of Arom Bond | 29 |
nHA | 14 | APOL | 97.6954 |
nHD | 6 | BPOL | 43.3866 |
QED | 0.541 |
Synth | 4.071 |
Natural Product Likeliness | 2.664 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.409 |
MDCK | 0.000028 |
BBB | 0.963 |
PPB | 0.582678 |
VDSS | 0.979 |
FU | 0.461489 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.399 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.361 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.633 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.253 |
CL | 14.53 |
T12 | 0.71 |
hERG | 0.013 |
Ames | 0.167 |
ROA | 0.161 |
SkinSen | 0.087 |
Carcinogencity | 0.36 |
EI | 0.955 |
Respiratory | 0.187 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.890273 |