Chemoinformaics analysis of 2-oxo-methylester
Molecular Weight | 276.292 | nRot | 3 |
Heavy Atom Molecular Weight | 260.164 | nRig | 13 |
Exact Molecular Weight | 276.111 | nRing | 2 |
Solubility: LogS | -3.143 | nHRing | 1 |
Solubility: LogP | 1.069 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 39.4567 |
nHD | 2 | BPOL | 22.3993 |
QED | 0.824 |
Synth | 3.243 |
Natural Product Likeliness | 0.05 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.042 |
CACO-2 | -4.814 |
MDCK | 0.000015 |
BBB | 0.223 |
PPB | 0.871321 |
VDSS | 1.096 |
FU | 0.129336 |
CYP1A2-inh | 0.169 |
CYP1A2-sub | 0.895 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.268 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.186 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.563 |
CL | 5.407 |
T12 | 0.86 |
hERG | 0.017 |
Ames | 0.151 |
ROA | 0.015 |
SkinSen | 0.081 |
Carcinogencity | 0.061 |
EI | 0.036 |
Respiratory | 0.171 |
NR-Aromatase | 0.291 |
Antiviral | Yes |
Prediction | 0.772278 |