Chemoinformaics analysis of Senegin IV
Molecular Weight | 1719.83 | nRot | 22 |
Heavy Atom Molecular Weight | 1596.85 | nRig | 78 |
Exact Molecular Weight | 1718.76 | nRing | 13 |
Solubility: LogS | -2.884 | nHRing | 7 |
Solubility: LogP | 0.741 | No. of Aliphatic Rings | 12 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 242 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 120 | No. of Aromatic Carbocycles | 1 |
nHetero | 39 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 122 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 81 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 39 | No. of Arom Bond | 6 |
nHA | 38 | APOL | 247.897 |
nHD | 20 | BPOL | 152.771 |
QED | 0.023 |
Synth | 7.71 |
Natural Product Likeliness | 1.536 |
NR-PPAR-gamma | 0.051 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.72 |
MDCK | 0.00131933 |
BBB | 0.154 |
PPB | 0.656881 |
VDSS | -0.324 |
FU | 0.177635 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.021 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0 |
CL | -1.317 |
T12 | 0.662 |
hERG | 0.168 |
Ames | 0.054 |
ROA | 0.092 |
SkinSen | 0.022 |
Carcinogencity | 0.005 |
EI | 0.004 |
Respiratory | 0.031 |
NR-Aromatase | 0.739 |
Antiviral | Yes |
Prediction | 0.84213 |