Chemoinformaics analysis of 3-Amino-4,5-dimethyl-2(5H)-furanone
Molecular Weight | 127.143 | nRot | 0 |
Heavy Atom Molecular Weight | 118.071 | nRig | 5 |
Exact Molecular Weight | 127.063 | nRing | 1 |
Solubility: LogS | -0.856 | nHRing | 1 |
Solubility: LogP | 0.529 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | 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 | 6 | 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 | 3 | APOL | 18.7251 |
nHD | 1 | BPOL | 11.0629 |
QED | 0.55 |
Synth | 3.176 |
Natural Product Likeliness | 0.16 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.125 |
HIA | 0.004 |
CACO-2 | -4.718 |
MDCK | 0.000603383 |
BBB | 0.29 |
PPB | 0.767783 |
VDSS | 1.031 |
FU | 0.518545 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.49 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.737 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.572 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.672 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.238 |
CL | 13.154 |
T12 | 0.737 |
hERG | 0.003 |
Ames | 0.009 |
ROA | 0.199 |
SkinSen | 0.354 |
Carcinogencity | 0.687 |
EI | 0.964 |
Respiratory | 0.172 |
NR-Aromatase | 0.792 |
Antiviral | No |
Prediction | 0.939761 |