Chemoinformaics analysis of ATTENUOL
Molecular Weight | 296.366 | nRot | 1 |
Heavy Atom Molecular Weight | 276.206 | nRig | 21 |
Exact Molecular Weight | 296.141 | nRing | 4 |
Solubility: LogS | -5.325 | nHRing | 1 |
Solubility: LogP | 4.441 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 47.4719 |
nHD | 1 | BPOL | 23.5361 |
QED | 0.861 |
Synth | 3.38 |
Natural Product Likeliness | 1.576 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.046 |
Pgp-sub | 0.009 |
HIA | 0.002 |
CACO-2 | -4.831 |
MDCK | 0.000019 |
BBB | 0.092 |
PPB | 0.983846 |
VDSS | 2.867 |
FU | 0.0113129 |
CYP1A2-inh | 0.862 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.975 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.881 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.942 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.939 |
CYP3a4-sub | 0.824 |
CL | 19.082 |
T12 | 0.117 |
hERG | 0.021 |
Ames | 0.293 |
ROA | 0.15 |
SkinSen | 0.088 |
Carcinogencity | 0.858 |
EI | 0.125 |
Respiratory | 0.86 |
NR-Aromatase | 0.757 |
Antiviral | No |
Prediction | 0.527726 |