Chemoinformaics analysis of 3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide
Molecular Weight | 550.689 | nRot | 4 |
Heavy Atom Molecular Weight | 504.321 | nRig | 31 |
Exact Molecular Weight | 550.314 | nRing | 6 |
Solubility: LogS | -3.702 | nHRing | 2 |
Solubility: LogP | 3.03 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 87.9905 |
nHD | 4 | BPOL | 53.9595 |
QED | 0.358 |
Synth | 5.432 |
Natural Product Likeliness | 2.671 |
NR-PPAR-gamma | 0.392 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.992 |
HIA | 0.703 |
CACO-2 | -5.986 |
MDCK | 0.0000187 |
BBB | 0.02 |
PPB | 0.951746 |
VDSS | 0.637 |
FU | 0.0471356 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.54 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.418 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.112 |
CYP3a4-sub | 0.21 |
CL | 3.179 |
T12 | 0.496 |
hERG | 0.652 |
Ames | 0.028 |
ROA | 0.463 |
SkinSen | 0.63 |
Carcinogencity | 0.027 |
EI | 0.011 |
Respiratory | 0.957 |
NR-Aromatase | 0.852 |
Antiviral | Yes |
Prediction | 0.681879 |