Chemoinformaics analysis of alpha-Hederin
Molecular Weight | 750.967 | nRot | 6 |
Heavy Atom Molecular Weight | 684.439 | nRig | 39 |
Exact Molecular Weight | 750.455 | nRing | 7 |
Solubility: LogS | -3.323 | nHRing | 2 |
Solubility: LogP | 3.348 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 122.102 |
nHD | 7 | BPOL | 74.0237 |
QED | 0.155 |
Synth | 5.779 |
Natural Product Likeliness | 2.989 |
NR-PPAR-gamma | 0.894 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0.001 |
HIA | 0.837 |
CACO-2 | -5.53 |
MDCK | 0.0000242 |
BBB | 0.062 |
PPB | 0.939353 |
VDSS | 0.624 |
FU | 0.0689342 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.527 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.051 |
CL | 1.025 |
T12 | 0.028 |
hERG | 0.001 |
Ames | 0.121 |
ROA | 0.133 |
SkinSen | 0.002 |
Carcinogencity | 0.039 |
EI | 0.003 |
Respiratory | 0.791 |
NR-Aromatase | 0.829 |
Antiviral | Yes |
Prediction | 0.851487 |