Chemoinformaics analysis of 4-[(3r,3as,6r,6as)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
Molecular Weight | 388.416 | nRot | 5 |
Heavy Atom Molecular Weight | 364.224 | nRig | 21 |
Exact Molecular Weight | 388.152 | nRing | 4 |
Solubility: LogS | -3.714 | nHRing | 2 |
Solubility: LogP | 2.409 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 56.687 |
nHD | 2 | BPOL | 32.757 |
QED | 0.813 |
Synth | 3.742 |
Natural Product Likeliness | 1.168 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.05 |
Pgp-sub | 0.073 |
HIA | 0.006 |
CACO-2 | -4.955 |
MDCK | 0.00002 |
BBB | 0.167 |
PPB | 0.895297 |
VDSS | 0.685 |
FU | 0.131026 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.691 |
CYP2c9-inh | 0.459 |
CYP2c9-sub | 0.777 |
CYP2d6-inh | 0.204 |
CYP2d6-sub | 0.649 |
CYP3a4-inh | 0.467 |
CYP3a4-sub | 0.474 |
CL | 8.521 |
T12 | 0.718 |
hERG | 0.147 |
Ames | 0.206 |
ROA | 0.068 |
SkinSen | 0.93 |
Carcinogencity | 0.268 |
EI | 0.865 |
Respiratory | 0.65 |
NR-Aromatase | 0.801 |
Antiviral | Yes |
Prediction | 0.553635 |