Chemoinformaics analysis of Deacetylsalannin
Molecular Weight | 554.68 | nRot | 5 |
Heavy Atom Molecular Weight | 512.344 | nRig | 30 |
Exact Molecular Weight | 554.288 | nRing | 6 |
Solubility: LogS | -4.984 | nHRing | 3 |
Solubility: LogP | 3.352 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 87.8613 |
nHD | 1 | BPOL | 52.5507 |
QED | 0.317 |
Synth | 5.538 |
Natural Product Likeliness | 3.452 |
NR-PPAR-gamma | 0.887 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.991 |
HIA | 0.043 |
CACO-2 | -5.007 |
MDCK | 0.0000297 |
BBB | 0.915 |
PPB | 0.950414 |
VDSS | 3.753 |
FU | 0.0571884 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.483 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.478 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.807 |
CYP3a4-sub | 0.827 |
CL | 16.157 |
T12 | 0.021 |
hERG | 0.068 |
Ames | 0.015 |
ROA | 0.916 |
SkinSen | 0.027 |
Carcinogencity | 0.036 |
EI | 0.007 |
Respiratory | 0.969 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.82121 |