Chemoinformaics analysis of (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
Molecular Weight | 302.326 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 16 |
Exact Molecular Weight | 302.115 | nRing | 3 |
Solubility: LogS | -3.528 | nHRing | 1 |
Solubility: LogP | 2.949 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.4023 |
nHD | 2 | BPOL | 23.2657 |
QED | 0.91 |
Synth | 3.14 |
Natural Product Likeliness | 1.708 |
NR-PPAR-gamma | 0.089 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.05 |
HIA | 0.005 |
CACO-2 | -4.78 |
MDCK | 0.0000294 |
BBB | 0.045 |
PPB | 0.947999 |
VDSS | 0.957 |
FU | 0.0762377 |
CYP1A2-inh | 0.579 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.706 |
CYP2c19-sub | 0.589 |
CYP2c9-inh | 0.757 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.48 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.785 |
CYP3a4-sub | 0.739 |
CL | 14.523 |
T12 | 0.567 |
hERG | 0.053 |
Ames | 0.208 |
ROA | 0.231 |
SkinSen | 0.834 |
Carcinogencity | 0.425 |
EI | 0.906 |
Respiratory | 0.842 |
NR-Aromatase | 0.615 |
Antiviral | Yes |
Prediction | 0.815136 |