Chemoinformaics analysis of Coumarin Derivatives
Molecular Weight | 326.348 | nRot | 5 |
Heavy Atom Molecular Weight | 308.204 | nRig | 18 |
Exact Molecular Weight | 326.115 | nRing | 3 |
Solubility: LogS | -3.892 | nHRing | 2 |
Solubility: LogP | 4.137 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 47.7423 |
nHD | 0 | BPOL | 25.0017 |
QED | 0.567 |
Synth | 2.909 |
Natural Product Likeliness | 0.892 |
NR-PPAR-gamma | 0.501 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.697 |
HIA | 0.006 |
CACO-2 | -4.711 |
MDCK | 0.0000174 |
BBB | 0.012 |
PPB | 0.928362 |
VDSS | 0.822 |
FU | 0.0421363 |
CYP1A2-inh | 0.838 |
CYP1A2-sub | 0.812 |
CYP2c19-inh | 0.755 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.681 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.532 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.333 |
CYP3a4-sub | 0.249 |
CL | 11.526 |
T12 | 0.45 |
hERG | 0.015 |
Ames | 0.029 |
ROA | 0.53 |
SkinSen | 0.13 |
Carcinogencity | 0.94 |
EI | 0.023 |
Respiratory | 0.039 |
NR-Aromatase | 0.46 |
Antiviral | Yes |
Prediction | 0.750913 |