Chemoinformaics analysis of Itaconic acid
Molecular Weight | 130.099 | nRot | 3 |
Heavy Atom Molecular Weight | 124.051 | nRig | 3 |
Exact Molecular Weight | 130.027 | nRing | 0 |
Solubility: LogS | 0.038 | nHRing | 0 |
Solubility: LogP | 0.565 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 15.5588 |
nHD | 2 | BPOL | 7.75524 |
QED | 0.52 |
Synth | 2.431 |
Natural Product Likeliness | 1.551 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.526 |
CACO-2 | -5.698 |
MDCK | 0.0000333 |
BBB | 0.129 |
PPB | 0.338182 |
VDSS | 0.301 |
FU | 0.445852 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.274 |
CYP2c9-sub | 0.108 |
CYP2d6-inh | 0.059 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.01 |
CL | 1.636 |
T12 | 0.932 |
hERG | 0.006 |
Ames | 0.025 |
ROA | 0.382 |
SkinSen | 0.875 |
Carcinogencity | 0.034 |
EI | 0.992 |
Respiratory | 0.042 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.960035 |