Chemoinformaics analysis of 7-methoxy-2-oxo-2H-chromene-8-carbaldehyde
Molecular Weight | 204.181 | nRot | 2 |
Heavy Atom Molecular Weight | 196.117 | nRig | 13 |
Exact Molecular Weight | 204.042 | nRing | 2 |
Solubility: LogS | -3.071 | nHRing | 1 |
Solubility: LogP | 1.35 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 26.9123 |
nHD | 0 | BPOL | 13.2337 |
QED | 0.551 |
Synth | 2.398 |
Natural Product Likeliness | 1.133 |
NR-PPAR-gamma | 0.562 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.011 |
HIA | 0.009 |
CACO-2 | -4.638 |
MDCK | 0.0000193 |
BBB | 0.37 |
PPB | 0.779831 |
VDSS | 1.096 |
FU | 0.203215 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.227 |
CYP2c19-sub | 0.104 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.815 |
CYP2d6-inh | 0.573 |
CYP2d6-sub | 0.751 |
CYP3a4-inh | 0.311 |
CYP3a4-sub | 0.205 |
CL | 9.981 |
T12 | 0.717 |
hERG | 0.005 |
Ames | 0.544 |
ROA | 0.16 |
SkinSen | 0.485 |
Carcinogencity | 0.921 |
EI | 0.835 |
Respiratory | 0.922 |
NR-Aromatase | 0.572 |
Antiviral | No |
Prediction | 0.697256 |