Chemoinformaics analysis of (3R,3AR,6R,6AS)-3,6-BIS(3-HYDROXY-5-METHOXYPHENYL)-3,3A,6,6A-TETRAHYDRO-1H-FURO[3,4-C]FURAN-4-ONE
Molecular Weight | 372.373 | nRot | 4 |
Heavy Atom Molecular Weight | 352.213 | nRig | 22 |
Exact Molecular Weight | 372.121 | nRing | 4 |
Solubility: LogS | -3.245 | nHRing | 2 |
Solubility: LogP | 2.585 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | 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 | 52.3499 |
nHD | 2 | BPOL | 27.8761 |
QED | 0.797 |
Synth | 3.895 |
Natural Product Likeliness | 1.431 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.035 |
CACO-2 | -4.974 |
MDCK | 0.0000133 |
BBB | 0.088 |
PPB | 0.900341 |
VDSS | 2.693 |
FU | 0.0743455 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.812 |
CYP2c19-inh | 0.3 |
CYP2c19-sub | 0.21 |
CYP2c9-inh | 0.4 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.538 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.96 |
CYP3a4-sub | 0.257 |
CL | 9.474 |
T12 | 0.401 |
hERG | 0.091 |
Ames | 0.068 |
ROA | 0.197 |
SkinSen | 0.692 |
Carcinogencity | 0.028 |
EI | 0.128 |
Respiratory | 0.07 |
NR-Aromatase | 0.081 |
Antiviral | Yes |
Prediction | 0.779454 |