Chemoinformaics analysis of Desmosflavone
Molecular Weight | 296.322 | nRot | 2 |
Heavy Atom Molecular Weight | 280.194 | nRig | 18 |
Exact Molecular Weight | 296.105 | nRing | 3 |
Solubility: LogS | -4.307 | nHRing | 1 |
Solubility: LogP | 4.56 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 43.9367 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.781 |
Synth | 2.314 |
Natural Product Likeliness | 1.36 |
NR-PPAR-gamma | 0.9 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.498 |
Pgp-sub | 0.037 |
HIA | 0.009 |
CACO-2 | -4.8 |
MDCK | 0.0000175 |
BBB | 0.033 |
PPB | 0.968427 |
VDSS | 0.43 |
FU | 0.0292512 |
CYP1A2-inh | 0.869 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.749 |
CYP2c19-sub | 0.28 |
CYP2c9-inh | 0.813 |
CYP2c9-sub | 0.84 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.557 |
CYP3a4-inh | 0.397 |
CYP3a4-sub | 0.234 |
CL | 3.451 |
T12 | 0.179 |
hERG | 0.007 |
Ames | 0.425 |
ROA | 0.359 |
SkinSen | 0.745 |
Carcinogencity | 0.387 |
EI | 0.537 |
Respiratory | 0.21 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.745636 |