Chemoinformaics analysis of 1-(4-HYDROXY-3-METHOXYPHENYL)-3-OXODECANE-5-SULFONIC ACID
Molecular Weight | 358.456 | nRot | 11 |
Heavy Atom Molecular Weight | 332.248 | nRig | 1 |
Exact Molecular Weight | 358.145 | nRing | 1 |
Solubility: LogS | -0.455 | nHRing | 0 |
Solubility: LogP | 0.888 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | 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 | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 53.4386 |
nHD | 2 | BPOL | 35.3434 |
QED | 0.511 |
Synth | 1.813 |
Natural Product Likeliness | -0.249 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.293 |
MDCK | 0.000116461 |
BBB | 0.995 |
PPB | 0.238786 |
VDSS | 1.056 |
FU | 0.802294 |
CYP1A2-inh | 0.764 |
CYP1A2-sub | 0.535 |
CYP2c19-inh | 0.194 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.11 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.363 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.326 |
CL | 11.984 |
T12 | 0.792 |
hERG | 0.013 |
Ames | 0.021 |
ROA | 0.013 |
SkinSen | 0.693 |
Carcinogencity | 0.036 |
EI | 0.965 |
Respiratory | 0.162 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.603822 |