Chemoinformaics analysis of (1S,7S)-1-[3-[(2R,4R)-3,4-DIHYDROXY-4-[[(E)-8-HYDROXY-2,6-DIMETHYLOCT-2-ENOYL]OXYMETHYL]OXOLAN-2-YL]OXY-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-7-HYDROXY-7-METHYL-4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID
Molecular Weight | 676.709 | nRot | 14 |
Heavy Atom Molecular Weight | 628.325 | nRig | 18 |
Exact Molecular Weight | 676.294 | nRing | 4 |
Solubility: LogS | -3.613 | nHRing | 3 |
Solubility: LogP | 3.107 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 96.6081 |
nHD | 8 | BPOL | 60.3059 |
QED | 0.5 |
Synth | 2.497 |
Natural Product Likeliness | 1.207 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.647 |
HIA | 0.112 |
CACO-2 | -4.976 |
MDCK | 0.0000118 |
BBB | 0.005 |
PPB | 0.919699 |
VDSS | 0.678 |
FU | 0.1195 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.238 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.66 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.44 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.481 |
CYP3a4-sub | 0.151 |
CL | 7.708 |
T12 | 0.83 |
hERG | 0.076 |
Ames | 0.458 |
ROA | 0.03 |
SkinSen | 0.844 |
Carcinogencity | 0.023 |
EI | 0.927 |
Respiratory | 0.318 |
NR-Aromatase | 0.876 |
Antiviral | Yes |
Prediction | 0.601339 |