Chemoinformaics analysis of (1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-DIHYDROXY-9,16-DIMETHYL-8-(6-OXOPYRAN-3-YL)-15,17,20-TRIOXAHEXACYCLO[14.3.1.114,18.01,13.04,12.05,9]HENICOSANE-13-CARBALDEHYDE
Molecular Weight | 472.534 | nRot | 2 |
Heavy Atom Molecular Weight | 440.278 | nRig | 34 |
Exact Molecular Weight | 472.21 | nRing | 8 |
Solubility: LogS | -3.203 | nHRing | 4 |
Solubility: LogP | 0.645 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 71.1734 |
nHD | 2 | BPOL | 40.7826 |
QED | 0.63 |
Synth | 7.02 |
Natural Product Likeliness | 3.243 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.921 |
Pgp-sub | 0.014 |
HIA | 0.02 |
CACO-2 | -4.959 |
MDCK | 0.0000439 |
BBB | 0.999 |
PPB | 0.641802 |
VDSS | 1.654 |
FU | 0.2599 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.696 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.826 |
CYP3a4-sub | 0.906 |
CL | 13.779 |
T12 | 0.087 |
hERG | 0.071 |
Ames | 0.067 |
ROA | 0.998 |
SkinSen | 0.116 |
Carcinogencity | 0.96 |
EI | 0.007 |
Respiratory | 0.814 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.872019 |