Chemoinformaics analysis of 5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-7-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 448.424 | nRot | 4 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 448.137 | nRing | 4 |
Solubility: LogS | -4.192 | nHRing | 2 |
Solubility: LogP | 1.403 | 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 | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 60.763 |
nHD | 5 | BPOL | 31.889 |
QED | 0.458 |
Synth | 4.079 |
Natural Product Likeliness | 2.071 |
NR-PPAR-gamma | 0.955 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.635 |
HIA | 0.691 |
CACO-2 | -6.287 |
MDCK | 0.0000213 |
BBB | 0.115 |
PPB | 0.901737 |
VDSS | 0.591 |
FU | 0.0945824 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.23 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.387 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.73 |
CYP2d6-inh | 0.234 |
CYP2d6-sub | 0.317 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.194 |
CL | 11.517 |
T12 | 0.206 |
hERG | 0.026 |
Ames | 0.479 |
ROA | 0.185 |
SkinSen | 0.118 |
Carcinogencity | 0.917 |
EI | 0.027 |
Respiratory | 0.68 |
NR-Aromatase | 0.16 |
Antiviral | Yes |
Prediction | 0.777492 |