Chemoinformaics analysis of TAGITININ E
Molecular Weight | 350.411 | nRot | 2 |
Heavy Atom Molecular Weight | 324.203 | nRig | 19 |
Exact Molecular Weight | 350.173 | nRing | 3 |
Solubility: LogS | -1.873 | nHRing | 2 |
Solubility: LogP | 1.022 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 53.8786 |
nHD | 1 | BPOL | 33.0274 |
QED | 0.354 |
Synth | 5.068 |
Natural Product Likeliness | 3.354 |
NR-PPAR-gamma | 0.926 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.004 |
HIA | 0.464 |
CACO-2 | -4.866 |
MDCK | 0.0000163 |
BBB | 0.452 |
PPB | 0.486689 |
VDSS | 1.241 |
FU | 0.338243 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.784 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.291 |
CYP3a4-inh | 0.222 |
CYP3a4-sub | 0.391 |
CL | 11.645 |
T12 | 0.176 |
hERG | 0.012 |
Ames | 0.051 |
ROA | 0.709 |
SkinSen | 0.129 |
Carcinogencity | 0.089 |
EI | 0.02 |
Respiratory | 0.9 |
NR-Aromatase | 0.094 |
Antiviral | Yes |
Prediction | 0.775379 |