Chemoinformaics analysis of Coumaronochromone
Molecular Weight | 520.578 | nRot | 5 |
Heavy Atom Molecular Weight | 488.322 | nRig | 27 |
Exact Molecular Weight | 520.21 | nRing | 5 |
Solubility: LogS | -2.697 | nHRing | 3 |
Solubility: LogP | 6.362 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 8 | No. of Arom Bond | 20 |
nHA | 8 | APOL | 77.8534 |
nHD | 4 | BPOL | 38.1786 |
QED | 0.228 |
Synth | 3.925 |
Natural Product Likeliness | 2.747 |
NR-PPAR-gamma | 0.185 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.993 |
Pgp-sub | 0.016 |
HIA | 0.684 |
CACO-2 | -4.876 |
MDCK | 0.0000148 |
BBB | 0.004 |
PPB | 0.841239 |
VDSS | 0.749 |
FU | 0.175135 |
CYP1A2-inh | 0.252 |
CYP1A2-sub | 0.264 |
CYP2c19-inh | 0.167 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.789 |
CYP2c9-sub | 0.388 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.056 |
CL | 4.31 |
T12 | 0.189 |
hERG | 0.002 |
Ames | 0.086 |
ROA | 0.995 |
SkinSen | 0.876 |
Carcinogencity | 0.933 |
EI | 0.06 |
Respiratory | 0.484 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.667417 |