Chemoinformaics analysis of 2-Methyl-3-(2-furyl)propenal
Molecular Weight | 136.15 | nRot | 2 |
Heavy Atom Molecular Weight | 128.086 | nRig | 7 |
Exact Molecular Weight | 136.052 | nRing | 1 |
Solubility: LogS | -1.825 | nHRing | 1 |
Solubility: LogP | 1.278 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 20.2983 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.459 |
Synth | 2.677 |
Natural Product Likeliness | -0.093 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.367 |
MDCK | 0.0000216 |
BBB | 0.716 |
PPB | 0.89158 |
VDSS | 2.074 |
FU | 0.186052 |
CYP1A2-inh | 0.931 |
CYP1A2-sub | 0.423 |
CYP2c19-inh | 0.547 |
CYP2c19-sub | 0.305 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.75 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.723 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.212 |
CL | 8.845 |
T12 | 0.819 |
hERG | 0.013 |
Ames | 0.282 |
ROA | 0.533 |
SkinSen | 0.184 |
Carcinogencity | 0.831 |
EI | 0.994 |
Respiratory | 0.926 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.916172 |