Chemoinformaics analysis of OCHNAFLAVONE
Molecular Weight | 538.464 | nRot | 4 |
Heavy Atom Molecular Weight | 520.32 | nRig | 36 |
Exact Molecular Weight | 538.09 | nRing | 6 |
Solubility: LogS | -4.512 | nHRing | 2 |
Solubility: LogP | 5.847 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 32 |
No. of Oxygen atom | 10 | No. of Arom Bond | 34 |
nHA | 10 | APOL | 70.1223 |
nHD | 5 | BPOL | 25.0017 |
QED | 0.192 |
Synth | 2.915 |
Natural Product Likeliness | 0.732 |
NR-PPAR-gamma | 0.986 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0.024 |
HIA | 0.399 |
CACO-2 | -5.211 |
MDCK | 0.0000115 |
BBB | 0.001 |
PPB | 0.970484 |
VDSS | 0.473 |
FU | 0.0474091 |
CYP1A2-inh | 0.937 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.857 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.148 |
CYP2d6-sub | 0.846 |
CYP3a4-inh | 0.397 |
CYP3a4-sub | 0.076 |
CL | 3.924 |
T12 | 0.728 |
hERG | 0.084 |
Ames | 0.193 |
ROA | 0.224 |
SkinSen | 0.956 |
Carcinogencity | 0.109 |
EI | 0.915 |
Respiratory | 0.121 |
NR-Aromatase | 0.972 |
Antiviral | Yes |
Prediction | 0.654762 |