Chemoinformaics analysis of OSMANTHUSIDE B
Molecular Weight | 592.594 | nRot | 10 |
Heavy Atom Molecular Weight | 556.306 | nRig | 26 |
Exact Molecular Weight | 592.216 | nRing | 4 |
Solubility: LogS | -2.479 | nHRing | 2 |
Solubility: LogP | 0.713 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 82.8605 |
nHD | 7 | BPOL | 45.6635 |
QED | 0.138 |
Synth | 4.535 |
Natural Product Likeliness | 1.739 |
NR-PPAR-gamma | 0.717 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.63 |
HIA | 0.981 |
CACO-2 | -6.26 |
MDCK | 0.0000708 |
BBB | 0.232 |
PPB | 0.900359 |
VDSS | 0.317 |
FU | 0.174071 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.073 |
CL | 0.995 |
T12 | 0.442 |
hERG | 0.077 |
Ames | 0.188 |
ROA | 0.09 |
SkinSen | 0.14 |
Carcinogencity | 0.077 |
EI | 0.005 |
Respiratory | 0.013 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.869861 |