Chemoinformaics analysis of Coumarine
Molecular Weight | 146.145 | nRot | 0 |
Heavy Atom Molecular Weight | 140.097 | nRig | 12 |
Exact Molecular Weight | 146.037 | nRing | 2 |
Solubility: LogS | -2.019 | nHRing | 1 |
Solubility: LogP | 1.672 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 20.6348 |
nHD | 0 | BPOL | 8.62324 |
QED | 0.53 |
Synth | 1.672 |
Natural Product Likeliness | 0.234 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.642 |
HIA | 0.005 |
CACO-2 | -4.582 |
MDCK | 0.0000211 |
BBB | 0.172 |
PPB | 0.87262 |
VDSS | 0.833 |
FU | 0.122522 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.564 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.635 |
CYP2d6-inh | 0.212 |
CYP2d6-sub | 0.638 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.296 |
CL | 10.851 |
T12 | 0.721 |
hERG | 0.165 |
Ames | 0.219 |
ROA | 0.672 |
SkinSen | 0.241 |
Carcinogencity | 0.892 |
EI | 0.992 |
Respiratory | 0.115 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.745935 |