Chemoinformaics analysis of (5R,5aS,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
Molecular Weight | 414.41 | nRot | 4 |
Heavy Atom Molecular Weight | 392.234 | nRig | 26 |
Exact Molecular Weight | 414.131 | nRing | 5 |
Solubility: LogS | -3.446 | nHRing | 2 |
Solubility: LogP | 1.645 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 57.8254 |
nHD | 1 | BPOL | 33.3546 |
QED | 0.763 |
Synth | 3.752 |
Natural Product Likeliness | 1.515 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.934 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.883 |
MDCK | 0.0000391 |
BBB | 0.534 |
PPB | 0.920814 |
VDSS | 1.588 |
FU | 0.0598949 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.677 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.262 |
CYP2c9-sub | 0.8 |
CYP2d6-inh | 0.151 |
CYP2d6-sub | 0.537 |
CYP3a4-inh | 0.935 |
CYP3a4-sub | 0.917 |
CL | 6.544 |
T12 | 0.254 |
hERG | 0.09 |
Ames | 0.051 |
ROA | 0.054 |
SkinSen | 0.06 |
Carcinogencity | 0.233 |
EI | 0.023 |
Respiratory | 0.82 |
NR-Aromatase | 0.492 |
Antiviral | Yes |
Prediction | 0.830092 |