Chemoinformaics analysis of Hesperaline
Molecular Weight | 268.333 | nRot | 6 |
Heavy Atom Molecular Weight | 246.157 | nRig | 7 |
Exact Molecular Weight | 268.154 | nRing | 1 |
Solubility: LogS | 0.683 | nHRing | 0 |
Solubility: LogP | 0.099 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 42.3574 |
nHD | 0 | BPOL | 30.4266 |
QED | 0.58 |
Synth | 2.036 |
Natural Product Likeliness | 0.14 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.538 |
HIA | 0.699 |
CACO-2 | -5.506 |
MDCK | 0.0000763 |
BBB | 0.417 |
PPB | 0.301687 |
VDSS | 1.629 |
FU | 0.505961 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.359 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.134 |
CL | 5.071 |
T12 | 0.951 |
hERG | 0.089 |
Ames | 0.005 |
ROA | 0.076 |
SkinSen | 0.036 |
Carcinogencity | 0.017 |
EI | 0.032 |
Respiratory | 0.5 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.846474 |