Chemoinformaics analysis of Diethyl fumarate
Molecular Weight | 172.18 | nRot | 4 |
Heavy Atom Molecular Weight | 160.084 | nRig | 3 |
Exact Molecular Weight | 172.074 | nRing | 0 |
Solubility: LogS | -2.163 | nHRing | 0 |
Solubility: LogP | 1.399 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 24.5695 |
nHD | 0 | BPOL | 17.2465 |
QED | 0.462 |
Synth | 2.016 |
Natural Product Likeliness | 0.101 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.284 |
MDCK | 0.0000738 |
BBB | 0.621 |
PPB | 0.551669 |
VDSS | 0.757 |
FU | 0.416156 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.582 |
CYP2c19-sub | 0.38 |
CYP2c9-inh | 0.434 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.214 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.235 |
CL | 9.275 |
T12 | 0.793 |
hERG | 0.004 |
Ames | 0.035 |
ROA | 0.02 |
SkinSen | 0.946 |
Carcinogencity | 0.193 |
EI | 0.977 |
Respiratory | 0.043 |
NR-Aromatase | 0.357 |
Antiviral | No |
Prediction | 0.933211 |