Chemoinformaics analysis of Isothankunic acid
Molecular Weight | 504.708 | nRot | 2 |
Heavy Atom Molecular Weight | 456.324 | nRig | 27 |
Exact Molecular Weight | 504.345 | nRing | 5 |
Solubility: LogS | -3.93 | nHRing | 0 |
Solubility: LogP | 3.322 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.9181 |
nHD | 5 | BPOL | 49.0219 |
QED | 0.361 |
Synth | 5.352 |
Natural Product Likeliness | 3.043 |
NR-PPAR-gamma | 0.671 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.366 |
CACO-2 | -5.591 |
MDCK | 0.0000191 |
BBB | 0.909 |
PPB | 0.942513 |
VDSS | 0.539 |
FU | 0.0406637 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.484 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.221 |
CYP3a4-sub | 0.417 |
CL | 2.861 |
T12 | 0.031 |
hERG | 0.004 |
Ames | 0.03 |
ROA | 0.575 |
SkinSen | 0.011 |
Carcinogencity | 0.059 |
EI | 0.007 |
Respiratory | 0.816 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.620826 |