Chemoinformaics analysis of THALFLAVIDINE
Molecular Weight | 395.411 | nRot | 5 |
Heavy Atom Molecular Weight | 374.243 | nRig | 24 |
Exact Molecular Weight | 395.137 | nRing | 5 |
Solubility: LogS | -5.845 | nHRing | 2 |
Solubility: LogP | 3.671 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 19 |
nHA | 7 | APOL | 56.6547 |
nHD | 0 | BPOL | 32.3253 |
QED | 0.379 |
Synth | 3.013 |
Natural Product Likeliness | 1.068 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.677 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.819 |
MDCK | 0.0000327 |
BBB | 0.567 |
PPB | 0.841472 |
VDSS | 1.745 |
FU | 0.160487 |
CYP1A2-inh | 0.855 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.249 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.288 |
CYP3a4-sub | 0.687 |
CL | 9.028 |
T12 | 0.144 |
hERG | 0.759 |
Ames | 0.512 |
ROA | 0.822 |
SkinSen | 0.589 |
Carcinogencity | 0.836 |
EI | 0.011 |
Respiratory | 0.946 |
NR-Aromatase | 0.505 |
Antiviral | Yes |
Prediction | 0.73264 |