Chemoinformaics analysis of 1-3-(4,5-DIHYDRO-FURANONE)-5-(HYDROXY-METHYL)-PYRROLE-2-CARBOXYALDEHYDE
Molecular Weight | 195.174 | nRot | 2 |
Heavy Atom Molecular Weight | 186.102 | nRig | 10 |
Exact Molecular Weight | 195.053 | nRing | 2 |
Solubility: LogS | -1.089 | nHRing | 2 |
Solubility: LogP | -0.158 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 25.3391 |
nHD | 2 | BPOL | 13.3429 |
QED | 0.667 |
Synth | 3.387 |
Natural Product Likeliness | -0.14 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.018 |
HIA | 0.009 |
CACO-2 | -5.092 |
MDCK | 0.00000682 |
BBB | 0.026 |
PPB | 0.382832 |
VDSS | 0.396 |
FU | 0.625086 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.569 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.453 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.218 |
CL | 10.336 |
T12 | 0.944 |
hERG | 0.01 |
Ames | 0.054 |
ROA | 0.258 |
SkinSen | 0.319 |
Carcinogencity | 0.832 |
EI | 0.076 |
Respiratory | 0.164 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.898886 |