Chemoinformaics analysis of E-Ligustilide
Molecular Weight | 190.242 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 11 |
Exact Molecular Weight | 190.099 | nRing | 2 |
Solubility: LogS | -3.482 | nHRing | 1 |
Solubility: LogP | 4.046 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.9791 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.775 |
Synth | 3.609 |
Natural Product Likeliness | 1.7 |
NR-PPAR-gamma | 0.955 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.008 |
HIA | 0.009 |
CACO-2 | -4.7 |
MDCK | 0.000025 |
BBB | 0.267 |
PPB | 0.982857 |
VDSS | 2.888 |
FU | 0.0216899 |
CYP1A2-inh | 0.728 |
CYP1A2-sub | 0.853 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.535 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.906 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.154 |
CL | 8.343 |
T12 | 0.791 |
hERG | 0.018 |
Ames | 0.019 |
ROA | 0.939 |
SkinSen | 0.942 |
Carcinogencity | 0.934 |
EI | 0.136 |
Respiratory | 0.944 |
NR-Aromatase | 0.872 |
Antiviral | No |
Prediction | 0.62852 |