Chemoinformaics analysis of Coumaran
Molecular Weight | 120.151 | nRot | 0 |
Heavy Atom Molecular Weight | 112.087 | nRig | 10 |
Exact Molecular Weight | 120.058 | nRing | 2 |
Solubility: LogS | -2.956 | nHRing | 1 |
Solubility: LogP | 2.318 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 19.4963 |
nHD | 0 | BPOL | 9.76166 |
QED | 0.505 |
Synth | 1.695 |
Natural Product Likeliness | -0.287 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.345 |
MDCK | 0.0000276 |
BBB | 0.697 |
PPB | 0.902762 |
VDSS | 1.508 |
FU | 0.109926 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.834 |
CYP2c19-inh | 0.853 |
CYP2c19-sub | 0.359 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.283 |
CL | 12.142 |
T12 | 0.598 |
hERG | 0.048 |
Ames | 0.559 |
ROA | 0.068 |
SkinSen | 0.568 |
Carcinogencity | 0.859 |
EI | 0.989 |
Respiratory | 0.061 |
NR-Aromatase | 0.063 |
Antiviral | No |
Prediction | 0.891946 |