Chemoinformaics analysis of Maleic anhydride
Molecular Weight | 98.057 | nRot | 0 |
Heavy Atom Molecular Weight | 96.041 | nRig | 7 |
Exact Molecular Weight | 98.0004 | nRing | 1 |
Solubility: LogS | 0.248 | nHRing | 1 |
Solubility: LogP | 0.191 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 9 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 2 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 10.4196 |
nHD | 0 | BPOL | 5.47841 |
QED | 0.306 |
Synth | 3.131 |
Natural Product Likeliness | 1.447 |
NR-PPAR-gamma | 0.735 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.525 |
MDCK | 0.0000312 |
BBB | 0.983 |
PPB | 0.249782 |
VDSS | 0.353 |
FU | 0.739495 |
CYP1A2-inh | 0.518 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.167 |
CYP2c19-sub | 0.162 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.78 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.315 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.195 |
CL | 6.975 |
T12 | 0.939 |
hERG | 0.001 |
Ames | 0.099 |
ROA | 0.974 |
SkinSen | 0.953 |
Carcinogencity | 0.279 |
EI | 0.869 |
Respiratory | 0.747 |
NR-Aromatase | 0.305 |
Antiviral | No |
Prediction | 0.921877 |