Chemoinformaics analysis of Malonyl
Molecular Weight | 102.045 | nRot | 2 |
Heavy Atom Molecular Weight | 100.029 | nRig | 2 |
Exact Molecular Weight | 101.996 | nRing | 0 |
Solubility: LogS | 0.548 | nHRing | 0 |
Solubility: LogP | -0.679 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 9 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 3 | 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 | 4 | APOL | 9.55159 |
nHD | 0 | BPOL | 5.47841 |
QED | 0.465 |
Synth | 2.052 |
Natural Product Likeliness | 0.84 |
NR-PPAR-gamma | 0.808 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.015 |
CACO-2 | -5.857 |
MDCK | 0.00275623 |
BBB | 0.223 |
PPB | 0.182089 |
VDSS | 0.244 |
FU | 0.656912 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.01 |
CL | 4.386 |
T12 | 0.849 |
hERG | 0.008 |
Ames | 0.028 |
ROA | 0.035 |
SkinSen | 0.686 |
Carcinogencity | 0.092 |
EI | 0.994 |
Respiratory | 0.571 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.914667 |