Chemoinformaics analysis of Osmanthuside H
Molecular Weight | 432.422 | nRot | 8 |
Heavy Atom Molecular Weight | 404.198 | nRig | 17 |
Exact Molecular Weight | 432.163 | nRing | 3 |
Solubility: LogS | -1.561 | nHRing | 2 |
Solubility: LogP | -1.003 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 59.2222 |
nHD | 7 | BPOL | 35.0338 |
QED | 0.226 |
Synth | 4.341 |
Natural Product Likeliness | 2.253 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.636 |
HIA | 0.986 |
CACO-2 | -6.34 |
MDCK | 0.000022 |
BBB | 0.143 |
PPB | 0.438459 |
VDSS | 0.349 |
FU | 0.462538 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.046 |
CL | 1.071 |
T12 | 0.814 |
hERG | 0.314 |
Ames | 0.263 |
ROA | 0.131 |
SkinSen | 0.924 |
Carcinogencity | 0.092 |
EI | 0.073 |
Respiratory | 0.027 |
NR-Aromatase | 0.684 |
Antiviral | Yes |
Prediction | 0.645591 |