Chemoinformaics analysis of Theasinensin A
Molecular Weight | 914.734 | nRot | 7 |
Heavy Atom Molecular Weight | 880.462 | nRig | 8 |
Exact Molecular Weight | 914.154 | nRing | 8 |
Solubility: LogS | -2.749 | nHRing | 2 |
Solubility: LogP | 2.425 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 6 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 44 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 22 | No. of Arom Bond | 36 |
nHA | 22 | APOL | 113.795 |
nHD | 16 | BPOL | 42.789 |
QED | 0.532 |
Synth | 3.446 |
Natural Product Likeliness | 1.948 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.447 |
MDCK | 0.0000437 |
BBB | 0.99 |
PPB | 0.679968 |
VDSS | 0.558 |
FU | 0.232367 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.536 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.805 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.73 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.763 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.246 |
CL | 14.178 |
T12 | 0.901 |
hERG | 0.006 |
Ames | 0.014 |
ROA | 0.03 |
SkinSen | 0.198 |
Carcinogencity | 0.905 |
EI | 0.469 |
Respiratory | 0.062 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.724327 |