Chemoinformaics analysis of SUBERIC-ACID
Molecular Weight | 174.196 | nRot | 7 |
Heavy Atom Molecular Weight | 160.084 | nRig | 2 |
Exact Molecular Weight | 174.089 | nRing | 0 |
Solubility: LogS | -0.889 | nHRing | 0 |
Solubility: LogP | 0.859 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 25.9031 |
nHD | 2 | BPOL | 15.7809 |
QED | 0.573 |
Synth | 1.623 |
Natural Product Likeliness | 0.469 |
NR-PPAR-gamma | 0.903 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.121 |
CACO-2 | -5.79 |
MDCK | 0.000152809 |
BBB | 0.061 |
PPB | 0.736611 |
VDSS | 0.256 |
FU | 0.259554 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.006 |
CL | 2.3 |
T12 | 0.857 |
hERG | 0.005 |
Ames | 0.009 |
ROA | 0.007 |
SkinSen | 0.121 |
Carcinogencity | 0.116 |
EI | 0.982 |
Respiratory | 0.036 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.925193 |