Chemoinformaics analysis of Roxburghiadiol B
Molecular Weight | 428.701 | nRot | 5 |
Heavy Atom Molecular Weight | 380.317 | nRig | 23 |
Exact Molecular Weight | 428.365 | nRing | 5 |
Solubility: LogS | -5.737 | nHRing | 0 |
Solubility: LogP | 6.195 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 82.0401 |
nHD | 2 | BPOL | 48.1539 |
QED | 0.475 |
Synth | 5.626 |
Natural Product Likeliness | 3.543 |
NR-PPAR-gamma | 0.067 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.569 |
HIA | 0.003 |
CACO-2 | -4.833 |
MDCK | 0.0000113 |
BBB | 0.325 |
PPB | 0.960529 |
VDSS | 0.998 |
FU | 0.0248344 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.479 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.205 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.687 |
CL | 9.951 |
T12 | 0.083 |
hERG | 0.78 |
Ames | 0.011 |
ROA | 0.108 |
SkinSen | 0.945 |
Carcinogencity | 0.455 |
EI | 0.124 |
Respiratory | 0.926 |
NR-Aromatase | 0.192 |
Antiviral | No |
Prediction | 0.596421 |