Chemoinformaics analysis of Lanatoside E
Molecular Weight | 1013.14 | nRot | 13 |
Heavy Atom Molecular Weight | 936.529 | nRig | 51 |
Exact Molecular Weight | 1012.49 | nRing | 9 |
Solubility: LogS | -3.221 | nHRing | 5 |
Solubility: LogP | 1.879 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 147 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 71 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 50 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 151.018 |
nHD | 7 | BPOL | 97.9437 |
QED | 0.079 |
Synth | 6.836 |
Natural Product Likeliness | 2.043 |
NR-PPAR-gamma | 0.879 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.05 |
Pgp-sub | 0.834 |
HIA | 0.811 |
CACO-2 | -6.1 |
MDCK | 0.000414594 |
BBB | 0.06 |
PPB | 0.574607 |
VDSS | 0.159 |
FU | 0.117196 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.083 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.63 |
CL | 4.028 |
T12 | 0.022 |
hERG | 0.121 |
Ames | 0.074 |
ROA | 1 |
SkinSen | 0.003 |
Carcinogencity | 0.165 |
EI | 0.002 |
Respiratory | 0.036 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.842315 |