Chemoinformaics analysis of THUNBERGINOL A
Molecular Weight | 270.24 | nRot | 1 |
Heavy Atom Molecular Weight | 260.16 | nRig | 18 |
Exact Molecular Weight | 270.053 | nRing | 3 |
Solubility: LogS | -3.627 | nHRing | 1 |
Solubility: LogP | 3.155 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 35.7279 |
nHD | 3 | BPOL | 12.6361 |
QED | 0.591 |
Synth | 2.343 |
Natural Product Likeliness | 1.066 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.484 |
HIA | 0.013 |
CACO-2 | -4.879 |
MDCK | 0.000012 |
BBB | 0.019 |
PPB | 0.985631 |
VDSS | 0.394 |
FU | 0.0239925 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.381 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.6 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.696 |
CYP2d6-sub | 0.675 |
CYP3a4-inh | 0.439 |
CYP3a4-sub | 0.122 |
CL | 7.163 |
T12 | 0.836 |
hERG | 0.028 |
Ames | 0.211 |
ROA | 0.15 |
SkinSen | 0.949 |
Carcinogencity | 0.362 |
EI | 0.951 |
Respiratory | 0.226 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.780927 |