Chemoinformaics analysis of Avicennin
Molecular Weight | 324.376 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 19 |
Exact Molecular Weight | 324.136 | nRing | 3 |
Solubility: LogS | -5.148 | nHRing | 2 |
Solubility: LogP | 5.029 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 49.9439 |
nHD | 0 | BPOL | 26.1401 |
QED | 0.613 |
Synth | 3.313 |
Natural Product Likeliness | 2.589 |
NR-PPAR-gamma | 0.794 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.723 |
MDCK | 0.0000146 |
BBB | 0.046 |
PPB | 0.942398 |
VDSS | 0.993 |
FU | 0.0520195 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.709 |
CYP2c19-sub | 0.738 |
CYP2c9-inh | 0.747 |
CYP2c9-sub | 0.571 |
CYP2d6-inh | 0.879 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.776 |
CYP3a4-sub | 0.473 |
CL | 5.284 |
T12 | 0.224 |
hERG | 0.153 |
Ames | 0.113 |
ROA | 0.997 |
SkinSen | 0.644 |
Carcinogencity | 0.924 |
EI | 0.034 |
Respiratory | 0.939 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.721753 |