Chemoinformaics analysis of [(2R,3S,4S,5R,6S)-6-[2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-5,7-DIHYDROXYCHROMENYLIUM-3-YL]OXY-3,4,5-TRIHYDROXYOXAN-2-YL]METHYL (Z)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE
Molecular Weight | 625.559 | nRot | 8 |
Heavy Atom Molecular Weight | 596.327 | nRig | 31 |
Exact Molecular Weight | 625.155 | nRing | 5 |
Solubility: LogS | -3.685 | nHRing | 2 |
Solubility: LogP | 2.884 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 14 | No. of Arom Bond | 23 |
nHA | 13 | APOL | 82.335 |
nHD | 8 | BPOL | 38.641 |
QED | 0.061 |
Synth | 4.491 |
Natural Product Likeliness | 1.727 |
NR-PPAR-gamma | 0.984 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.937 |
HIA | 0.76 |
CACO-2 | -6.437 |
MDCK | 0.00000767 |
BBB | 0.026 |
PPB | 0.950995 |
VDSS | 0.62 |
FU | 0.0856854 |
CYP1A2-inh | 0.082 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.469 |
CYP2d6-inh | 0.089 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.035 |
CL | 7.873 |
T12 | 0.899 |
hERG | 0.06 |
Ames | 0.716 |
ROA | 0.096 |
SkinSen | 0.923 |
Carcinogencity | 0.132 |
EI | 0.05 |
Respiratory | 0.026 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.848716 |