Chemoinformaics analysis of 2-Nonynoicacid
Molecular Weight | 154.209 | nRot | 4 |
Heavy Atom Molecular Weight | 140.097 | nRig | 16 |
Exact Molecular Weight | 154.099 | nRing | 0 |
Solubility: LogS | -3.616 | nHRing | 0 |
Solubility: LogP | 2.288 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 9 | 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 | 25.9691 |
nHD | 1 | BPOL | 14.9129 |
QED | 0.556 |
Synth | 2.421 |
Natural Product Likeliness | 0.782 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.825 |
HIA | 0.005 |
CACO-2 | -4.744 |
MDCK | 0.000032 |
BBB | 0.857 |
PPB | 0.893832 |
VDSS | 0.789 |
FU | 0.091165 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.885 |
CYP2c19-inh | 0.853 |
CYP2c19-sub | 0.343 |
CYP2c9-inh | 0.412 |
CYP2c9-sub | 0.765 |
CYP2d6-inh | 0.451 |
CYP2d6-sub | 0.72 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.251 |
CL | 3.46 |
T12 | 0.334 |
hERG | 0.036 |
Ames | 0.899 |
ROA | 0.174 |
SkinSen | 0.125 |
Carcinogencity | 0.926 |
EI | 0.947 |
Respiratory | 0.904 |
NR-Aromatase | 0.028 |
Antiviral | No |
Prediction | 0.949697 |