Chemoinformaics analysis of NONANEDIOIC-ACID
Molecular Weight | 293.407 | nRot | 10 |
Heavy Atom Molecular Weight | 266.191 | nRig | 7 |
Exact Molecular Weight | 293.199 | nRing | 1 |
Solubility: LogS | -3.266 | nHRing | 0 |
Solubility: LogP | 3.647 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 49.8994 |
nHD | 2 | BPOL | 30.2606 |
QED | 0.646 |
Synth | 1.778 |
Natural Product Likeliness | -0.07 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.009 |
HIA | 0.004 |
CACO-2 | -4.604 |
MDCK | 0.000023 |
BBB | 0.865 |
PPB | 0.956535 |
VDSS | 0.677 |
FU | 0.0466168 |
CYP1A2-inh | 0.836 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.858 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.565 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.846 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.889 |
CYP3a4-sub | 0.192 |
CL | 10.469 |
T12 | 0.883 |
hERG | 0.203 |
Ames | 0.076 |
ROA | 0.042 |
SkinSen | 0.89 |
Carcinogencity | 0.044 |
EI | 0.087 |
Respiratory | 0.104 |
NR-Aromatase | 0.054 |
Antiviral | Yes |
Prediction | 0.660911 |