Chemoinformaics analysis of 2,4-Dimethylbenzoic acid
Molecular Weight | 150.177 | nRot | 1 |
Heavy Atom Molecular Weight | 140.097 | nRig | 7 |
Exact Molecular Weight | 150.068 | nRing | 1 |
Solubility: LogS | -2.686 | nHRing | 0 |
Solubility: LogP | 2.716 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 23.3019 |
nHD | 1 | BPOL | 10.9001 |
QED | 0.664 |
Synth | 1.462 |
Natural Product Likeliness | -0.706 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.03 |
HIA | 0.004 |
CACO-2 | -4.665 |
MDCK | 0.0000186 |
BBB | 0.295 |
PPB | 0.808447 |
VDSS | 0.284 |
FU | 0.116582 |
CYP1A2-inh | 0.233 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.17 |
CL | 3.066 |
T12 | 0.854 |
hERG | 0.067 |
Ames | 0.01 |
ROA | 0.909 |
SkinSen | 0.133 |
Carcinogencity | 0.04 |
EI | 0.993 |
Respiratory | 0.073 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.864329 |