Chemoinformaics analysis of WYERONE-ACID
Molecular Weight | 244.246 | nRot | 4 |
Heavy Atom Molecular Weight | 232.15 | nRig | 10 |
Exact Molecular Weight | 244.074 | nRing | 1 |
Solubility: LogS | -3.39 | nHRing | 1 |
Solubility: LogP | 3.282 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 34.5895 |
nHD | 1 | BPOL | 15.5105 |
QED | 0.382 |
Synth | 3.247 |
Natural Product Likeliness | 1.408 |
NR-PPAR-gamma | 0.815 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.024 |
CACO-2 | -4.539 |
MDCK | 0.0000143 |
BBB | 0.019 |
PPB | 0.990863 |
VDSS | 0.666 |
FU | 0.0118087 |
CYP1A2-inh | 0.486 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.365 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.903 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.162 |
CL | 1.093 |
T12 | 0.845 |
hERG | 0.013 |
Ames | 0.653 |
ROA | 0.923 |
SkinSen | 0.958 |
Carcinogencity | 0.884 |
EI | 0.953 |
Respiratory | 0.97 |
NR-Aromatase | 0.452 |
Antiviral | No |
Prediction | 0.570692 |