Chemoinformaics analysis of demethylalangiside
Molecular Weight | 491.493 | nRot | 4 |
Heavy Atom Molecular Weight | 462.261 | nRig | 29 |
Exact Molecular Weight | 491.179 | nRing | 5 |
Solubility: LogS | -1.973 | nHRing | 4 |
Solubility: LogP | -0.158 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 68.537 |
nHD | 6 | BPOL | 36.879 |
QED | 0.236 |
Synth | 4.884 |
Natural Product Likeliness | 2.48 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.989 |
HIA | 0.952 |
CACO-2 | -6.089 |
MDCK | 0.0000334 |
BBB | 0.186 |
PPB | 0.747234 |
VDSS | 0.683 |
FU | 0.252371 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.462 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.101 |
CL | 1.285 |
T12 | 0.779 |
hERG | 0.143 |
Ames | 0.653 |
ROA | 0.314 |
SkinSen | 0.233 |
Carcinogencity | 0.91 |
EI | 0.011 |
Respiratory | 0.854 |
NR-Aromatase | 0.054 |
Antiviral | Yes |
Prediction | 0.8118 |