Chemoinformaics analysis of (2S,3R,4S)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMENE-3,4,7-TRIOL
Molecular Weight | 290.271 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 12 |
Exact Molecular Weight | 290.079 | nRing | 3 |
Solubility: LogS | -4.064 | nHRing | 1 |
Solubility: LogP | 4.012 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 39.1971 |
nHD | 5 | BPOL | 15.7809 |
QED | 0.704 |
Synth | 4.25 |
Natural Product Likeliness | 3.213 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.386 |
MDCK | 0.0000143 |
BBB | 0.941 |
PPB | 0.796417 |
VDSS | 1.379 |
FU | 0.137607 |
CYP1A2-inh | 0.14 |
CYP1A2-sub | 0.521 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.341 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.841 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.27 |
CL | 10.235 |
T12 | 0.172 |
hERG | 0.022 |
Ames | 0.011 |
ROA | 0.023 |
SkinSen | 0.411 |
Carcinogencity | 0.859 |
EI | 0.96 |
Respiratory | 0.935 |
NR-Aromatase | 0.053 |
Antiviral | Yes |
Prediction | 0.901727 |