Chemoinformaics analysis of (+)-morelloflavone
Molecular Weight | 556.479 | nRot | 3 |
Heavy Atom Molecular Weight | 536.319 | nRig | 36 |
Exact Molecular Weight | 556.101 | nRing | 6 |
Solubility: LogS | -4.745 | nHRing | 2 |
Solubility: LogP | 4.473 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 28 |
No. of Oxygen atom | 11 | No. of Arom Bond | 29 |
nHA | 11 | APOL | 72.2579 |
nHD | 7 | BPOL | 25.2721 |
QED | 0.154 |
Synth | 3.867 |
Natural Product Likeliness | 1.799 |
NR-PPAR-gamma | 0.967 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0.001 |
HIA | 0.883 |
CACO-2 | -5.923 |
MDCK | 0.00000575 |
BBB | 0.001 |
PPB | 0.951939 |
VDSS | 0.358 |
FU | 0.0505067 |
CYP1A2-inh | 0.676 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.326 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.723 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.254 |
CYP3a4-inh | 0.267 |
CYP3a4-sub | 0.097 |
CL | 5.429 |
T12 | 0.5 |
hERG | 0.023 |
Ames | 0.634 |
ROA | 0.814 |
SkinSen | 0.95 |
Carcinogencity | 0.061 |
EI | 0.905 |
Respiratory | 0.022 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.770917 |