Chemoinformaics analysis of Dalpanol O-glucoside
Molecular Weight | 574.579 | nRot | 6 |
Heavy Atom Molecular Weight | 540.307 | nRig | 30 |
Exact Molecular Weight | 574.205 | nRing | 6 |
Solubility: LogS | -6.361 | nHRing | 4 |
Solubility: LogP | 4.343 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 80.725 |
nHD | 4 | BPOL | 47.129 |
QED | 0.631 |
Synth | 2.792 |
Natural Product Likeliness | 1.19 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.19 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.985 |
MDCK | 0.0000595 |
BBB | 0.052 |
PPB | 0.941398 |
VDSS | 0.701 |
FU | 0.013681 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.198 |
CYP2c19-inh | 0.983 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.866 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.884 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.914 |
CYP3a4-sub | 0.112 |
CL | 13.736 |
T12 | 0.132 |
hERG | 0.095 |
Ames | 0.71 |
ROA | 0.054 |
SkinSen | 0.277 |
Carcinogencity | 0.923 |
EI | 0.095 |
Respiratory | 0.267 |
NR-Aromatase | 0.382 |
Antiviral | Yes |
Prediction | 0.878636 |