Chemoinformaics analysis of (1s,16r,18s)-6-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde
Molecular Weight | 338.359 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 25 |
Exact Molecular Weight | 338.115 | nRing | 6 |
Solubility: LogS | -4.318 | nHRing | 2 |
Solubility: LogP | 1.926 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 49.4123 |
nHD | 1 | BPOL | 22.3977 |
QED | 0.796 |
Synth | 6.021 |
Natural Product Likeliness | 2.932 |
NR-PPAR-gamma | 0.792 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -4.661 |
MDCK | 0.0000249 |
BBB | 0.937 |
PPB | 0.733091 |
VDSS | 1.269 |
FU | 0.122916 |
CYP1A2-inh | 0.293 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.492 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.283 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.895 |
CYP3a4-sub | 0.83 |
CL | 8.449 |
T12 | 0.13 |
hERG | 0.029 |
Ames | 0.961 |
ROA | 0.25 |
SkinSen | 0.901 |
Carcinogencity | 0.935 |
EI | 0.078 |
Respiratory | 0.974 |
NR-Aromatase | 0.97 |
Antiviral | Yes |
Prediction | 0.709337 |