Chemoinformaics analysis of UNDECANOIC-ACID
Molecular Weight | 186.295 | nRot | 9 |
Heavy Atom Molecular Weight | 164.119 | nRig | 1 |
Exact Molecular Weight | 186.162 | nRing | 0 |
Solubility: LogS | -3.284 | nHRing | 0 |
Solubility: LogP | 4.304 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 34.6434 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.558 |
Synth | 1.558 |
Natural Product Likeliness | 0.533 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.065 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.871 |
MDCK | 0.0000317 |
BBB | 0.66 |
PPB | 0.955693 |
VDSS | 0.287 |
FU | 0.0281695 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.314 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.515 |
CYP2c9-inh | 0.188 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.033 |
CL | 2.361 |
T12 | 0.786 |
hERG | 0.024 |
Ames | 0.006 |
ROA | 0.059 |
SkinSen | 0.549 |
Carcinogencity | 0.109 |
EI | 0.987 |
Respiratory | 0.649 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.670196 |