Chemoinformaics analysis of 3-Ethyl-4-methyl-1H-pyrrole-2,5-dione
Molecular Weight | 139.154 | nRot | 1 |
Heavy Atom Molecular Weight | 130.082 | nRig | 2 |
Exact Molecular Weight | 139.063 | nRing | 1 |
Solubility: LogS | -5.439 | nHRing | 1 |
Solubility: LogP | 7.298 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 20.3951 |
nHD | 1 | BPOL | 11.3349 |
QED | 0.291 |
Synth | 2.144 |
Natural Product Likeliness | 1.051 |
NR-PPAR-gamma | 0.969 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.862 |
MDCK | 0.0000222 |
BBB | 0.119 |
PPB | 0.988299 |
VDSS | 0.643 |
FU | 0.0117434 |
CYP1A2-inh | 0.32 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.236 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.245 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.016 |
CL | 2.796 |
T12 | 0.493 |
hERG | 0.03 |
Ames | 0.005 |
ROA | 0.013 |
SkinSen | 0.949 |
Carcinogencity | 0.103 |
EI | 0.986 |
Respiratory | 0.708 |
NR-Aromatase | 0.318 |
Antiviral | No |
Prediction | 0.921191 |