Chemoinformaics analysis of OXOSTEPHABENINE
Molecular Weight | 493.512 | nRot | 4 |
Heavy Atom Molecular Weight | 466.296 | nRig | 34 |
Exact Molecular Weight | 493.174 | nRing | 7 |
Solubility: LogS | -5.033 | nHRing | 3 |
Solubility: LogP | 3.073 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 70.6094 |
nHD | 0 | BPOL | 40.9486 |
QED | 0.601 |
Synth | 5.887 |
Natural Product Likeliness | 2.016 |
NR-PPAR-gamma | 0.044 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -5.05 |
MDCK | 0.0000436 |
BBB | 0.927 |
PPB | 0.94954 |
VDSS | 0.555 |
FU | 0.035748 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.245 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.455 |
CYP2c9-sub | 0.155 |
CYP2d6-inh | 0.485 |
CYP2d6-sub | 0.268 |
CYP3a4-inh | 0.931 |
CYP3a4-sub | 0.937 |
CL | 15.611 |
T12 | 0.056 |
hERG | 0.011 |
Ames | 0.27 |
ROA | 0.757 |
SkinSen | 0.049 |
Carcinogencity | 0.94 |
EI | 0.009 |
Respiratory | 0.031 |
NR-Aromatase | 0.85 |
Antiviral | Yes |
Prediction | 0.903866 |