Chemoinformaics analysis of (3S)-3-BUTYL-4,5-DIHYDRO-3H-2-BENZOFURAN-1-ONE
Molecular Weight | 192.258 | nRot | 3 |
Heavy Atom Molecular Weight | 176.13 | nRig | 1 |
Exact Molecular Weight | 192.115 | nRing | 2 |
Solubility: LogS | -1.717 | nHRing | 1 |
Solubility: LogP | 1.448 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 32.3127 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.548 |
Synth | 2.463 |
Natural Product Likeliness | 0.044 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.277 |
MDCK | 0.0000198 |
BBB | 0.997 |
PPB | 0.664404 |
VDSS | 0.914 |
FU | 0.500861 |
CYP1A2-inh | 0.89 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.165 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.751 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.817 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.217 |
CL | 10.821 |
T12 | 0.837 |
hERG | 0.039 |
Ames | 0.099 |
ROA | 0.032 |
SkinSen | 0.881 |
Carcinogencity | 0.72 |
EI | 0.994 |
Respiratory | 0.022 |
NR-Aromatase | 0.067 |
Antiviral | No |
Prediction | 0.604737 |