Chemoinformaics analysis of 9-Hydroxyjasmesoside
Molecular Weight | 590.619 | nRot | 11 |
Heavy Atom Molecular Weight | 548.283 | nRig | 20 |
Exact Molecular Weight | 590.257 | nRing | 3 |
Solubility: LogS | -1.311 | nHRing | 2 |
Solubility: LogP | -0.146 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 84.3233 |
nHD | 7 | BPOL | 52.5507 |
QED | 0.102 |
Synth | 5.475 |
Natural Product Likeliness | 2.343 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.964 |
CACO-2 | -5.984 |
MDCK | 0.000281017 |
BBB | 0.228 |
PPB | 0.302417 |
VDSS | 0.313 |
FU | 0.273145 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.166 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.153 |
CL | 1.633 |
T12 | 0.862 |
hERG | 0.025 |
Ames | 0.436 |
ROA | 0.11 |
SkinSen | 0.159 |
Carcinogencity | 0.868 |
EI | 0.012 |
Respiratory | 0.932 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.679215 |