Chemoinformaics analysis of Hispidulin
Molecular Weight | 300.266 | nRot | 2 |
Heavy Atom Molecular Weight | 288.17 | nRig | 18 |
Exact Molecular Weight | 300.063 | nRing | 3 |
Solubility: LogS | -3.631 | nHRing | 1 |
Solubility: LogP | 3.154 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 39.5335 |
nHD | 3 | BPOL | 16.3785 |
QED | 0.672 |
Synth | 2.389 |
Natural Product Likeliness | 1.485 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.928 |
HIA | 0.017 |
CACO-2 | -4.882 |
MDCK | 0.0000123 |
BBB | 0.004 |
PPB | 0.969623 |
VDSS | 0.52 |
FU | 0.0781472 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.824 |
CYP2c19-inh | 0.391 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.686 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.676 |
CYP2d6-sub | 0.495 |
CYP3a4-inh | 0.524 |
CYP3a4-sub | 0.156 |
CL | 4.798 |
T12 | 0.857 |
hERG | 0.099 |
Ames | 0.395 |
ROA | 0.073 |
SkinSen | 0.906 |
Carcinogencity | 0.225 |
EI | 0.924 |
Respiratory | 0.241 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.78615 |