Chemoinformaics analysis of 7-Hydroxy coumarin
Molecular Weight | 162.144 | nRot | 0 |
Heavy Atom Molecular Weight | 156.096 | nRig | 12 |
Exact Molecular Weight | 162.032 | nRing | 2 |
Solubility: LogS | -2.201 | nHRing | 1 |
Solubility: LogP | 1.311 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 21.4368 |
nHD | 1 | BPOL | 8.62324 |
QED | 0.597 |
Synth | 1.998 |
Natural Product Likeliness | 1.106 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.986 |
HIA | 0.007 |
CACO-2 | -4.679 |
MDCK | 0.0000148 |
BBB | 0.08 |
PPB | 0.856816 |
VDSS | 0.603 |
FU | 0.188087 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.847 |
CYP2c19-inh | 0.282 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.664 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.603 |
CYP3a4-sub | 0.231 |
CL | 13.575 |
T12 | 0.834 |
hERG | 0.101 |
Ames | 0.047 |
ROA | 0.378 |
SkinSen | 0.428 |
Carcinogencity | 0.841 |
EI | 0.99 |
Respiratory | 0.17 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.74857 |