Chemoinformaics analysis of 3,6,9,11-TETRAHYDROXY-10-METHYL-6H-CHROMENO[3,4-B]CHROMEN-12-ONE
Molecular Weight | 328.276 | nRot | 0 |
Heavy Atom Molecular Weight | 316.18 | nRig | 32 |
Exact Molecular Weight | 328.058 | nRing | 4 |
Solubility: LogS | -4.984 | nHRing | 2 |
Solubility: LogP | 3.636 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 42.0055 |
nHD | 4 | BPOL | 16.3785 |
QED | 0.215 |
Synth | 6.598 |
Natural Product Likeliness | 3.114 |
NR-PPAR-gamma | 0.845 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.002 |
HIA | 0.026 |
CACO-2 | -5.025 |
MDCK | 0.0000208 |
BBB | 0.825 |
PPB | 0.901456 |
VDSS | 3.637 |
FU | 0.0792222 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.318 |
CYP2c19-inh | 0.294 |
CYP2c19-sub | 0.644 |
CYP2c9-inh | 0.776 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.848 |
CYP3a4-sub | 0.702 |
CL | 16.169 |
T12 | 0.062 |
hERG | 0.1 |
Ames | 0.018 |
ROA | 0.986 |
SkinSen | 0.022 |
Carcinogencity | 0.069 |
EI | 0.054 |
Respiratory | 0.986 |
NR-Aromatase | 0.732 |
Antiviral | Yes |
Prediction | 0.83555 |