Chemoinformaics analysis of Flavanomarein
Molecular Weight | 450.396 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 450.116 | nRing | 4 |
Solubility: LogS | -3.959 | nHRing | 2 |
Solubility: LogP | -0.144 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 58.5614 |
nHD | 7 | BPOL | 28.1466 |
QED | 0.303 |
Synth | 4.177 |
Natural Product Likeliness | 2.17 |
NR-PPAR-gamma | 0.691 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.534 |
HIA | 0.131 |
CACO-2 | -6.274 |
MDCK | 0.0000137 |
BBB | 0.097 |
PPB | 0.870486 |
VDSS | 0.541 |
FU | 0.21236 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.264 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.194 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.067 |
CL | 6.94 |
T12 | 0.866 |
hERG | 0.184 |
Ames | 0.633 |
ROA | 0.499 |
SkinSen | 0.935 |
Carcinogencity | 0.588 |
EI | 0.3 |
Respiratory | 0.072 |
NR-Aromatase | 0.574 |
Antiviral | Yes |
Prediction | 0.738478 |