Chemoinformaics analysis of 6-O-Tiglorylbutyrylhelenalin
Molecular Weight | 344.407 | nRot | 2 |
Heavy Atom Molecular Weight | 320.215 | nRig | 20 |
Exact Molecular Weight | 344.162 | nRing | 3 |
Solubility: LogS | -3.523 | nHRing | 1 |
Solubility: LogP | 1.819 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 53.413 |
nHD | 0 | BPOL | 30.153 |
QED | 0.438 |
Synth | 4.793 |
Natural Product Likeliness | 3.33 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.144 |
CACO-2 | -4.566 |
MDCK | 0.0000162 |
BBB | 0.914 |
PPB | 0.830972 |
VDSS | 1.5 |
FU | 0.182977 |
CYP1A2-inh | 0.222 |
CYP1A2-sub | 0.139 |
CYP2c19-inh | 0.853 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.867 |
CYP2c9-sub | 0.107 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.922 |
CYP3a4-sub | 0.367 |
CL | 9.278 |
T12 | 0.874 |
hERG | 0.006 |
Ames | 0.02 |
ROA | 0.638 |
SkinSen | 0.539 |
Carcinogencity | 0.516 |
EI | 0.806 |
Respiratory | 0.929 |
NR-Aromatase | 0.903 |
Antiviral | Yes |
Prediction | 0.598355 |