Chemoinformaics analysis of TASHIRONIN
Molecular Weight | 386.444 | nRot | 2 |
Heavy Atom Molecular Weight | 360.236 | nRig | 24 |
Exact Molecular Weight | 386.173 | nRing | 6 |
Solubility: LogS | -4.102 | nHRing | 1 |
Solubility: LogP | 2.391 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 58.8886 |
nHD | 2 | BPOL | 31.2914 |
QED | 0.756 |
Synth | 6.226 |
Natural Product Likeliness | 2.482 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.204 |
Pgp-sub | 0.021 |
HIA | 0.027 |
CACO-2 | -5.272 |
MDCK | 0.0000272 |
BBB | 0.99 |
PPB | 0.671915 |
VDSS | 0.912 |
FU | 0.237211 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.095 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.316 |
CYP3a4-sub | 0.43 |
CL | 6.921 |
T12 | 0.118 |
hERG | 0.035 |
Ames | 0.28 |
ROA | 0.919 |
SkinSen | 0.059 |
Carcinogencity | 0.474 |
EI | 0.012 |
Respiratory | 0.91 |
NR-Aromatase | 0.923 |
Antiviral | Yes |
Prediction | 0.551447 |