Chemoinformaics analysis of Absintholide
Molecular Weight | 564.496 | nRot | 5 |
Heavy Atom Molecular Weight | 536.272 | nRig | 30 |
Exact Molecular Weight | 564.148 | nRing | 5 |
Solubility: LogS | -4.237 | nHRing | 3 |
Solubility: LogP | -0.293 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 73.3182 |
nHD | 8 | BPOL | 37.6378 |
QED | 0.184 |
Synth | 4.602 |
Natural Product Likeliness | 1.951 |
NR-PPAR-gamma | 0.956 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.987 |
HIA | 0.802 |
CACO-2 | -6.234 |
MDCK | 0.0000402 |
BBB | 0.157 |
PPB | 0.774384 |
VDSS | 0.74 |
FU | 0.150312 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.445 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.009 |
CL | 1.429 |
T12 | 0.263 |
hERG | 0.015 |
Ames | 0.757 |
ROA | 0.027 |
SkinSen | 0.016 |
Carcinogencity | 0.83 |
EI | 0.009 |
Respiratory | 0.015 |
NR-Aromatase | 0.943 |
Antiviral | Yes |
Prediction | 0.848664 |