Chemoinformaics analysis of Agapanthagenin
Molecular Weight | 448.644 | nRot | 0 |
Heavy Atom Molecular Weight | 404.292 | nRig | 30 |
Exact Molecular Weight | 448.319 | nRing | 6 |
Solubility: LogS | -4.465 | nHRing | 2 |
Solubility: LogP | 3.789 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 78.4389 |
nHD | 3 | BPOL | 47.6131 |
QED | 0.524 |
Synth | 5.574 |
Natural Product Likeliness | 3.196 |
NR-PPAR-gamma | 0.083 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.123 |
Pgp-sub | 0.957 |
HIA | 0.009 |
CACO-2 | -4.847 |
MDCK | 0.0000137 |
BBB | 0.186 |
PPB | 0.847364 |
VDSS | 1.184 |
FU | 0.0587405 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.716 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.637 |
CYP3a4-sub | 0.278 |
CL | 9.269 |
T12 | 0.258 |
hERG | 0.981 |
Ames | 0.13 |
ROA | 0.103 |
SkinSen | 0.956 |
Carcinogencity | 0.486 |
EI | 0.393 |
Respiratory | 0.974 |
NR-Aromatase | 0.714 |
Antiviral | Yes |
Prediction | 0.68405 |