Chemoinformaics analysis of 3-Hydroxycoumarin
Molecular Weight | 162.144 | nRot | 0 |
Heavy Atom Molecular Weight | 156.096 | nRig | 12 |
Exact Molecular Weight | 162.032 | nRing | 2 |
Solubility: LogS | -2.066 | nHRing | 1 |
Solubility: LogP | 1.542 | 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 | 1.955 |
Natural Product Likeliness | 0.501 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.505 |
HIA | 0.006 |
CACO-2 | -4.684 |
MDCK | 0.0000216 |
BBB | 0.141 |
PPB | 0.89267 |
VDSS | 0.441 |
FU | 0.11762 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.388 |
CYP2c19-inh | 0.319 |
CYP2c19-sub | 0.083 |
CYP2c9-inh | 0.17 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.114 |
CYP2d6-sub | 0.647 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.166 |
CL | 6.408 |
T12 | 0.799 |
hERG | 0.047 |
Ames | 0.035 |
ROA | 0.276 |
SkinSen | 0.445 |
Carcinogencity | 0.704 |
EI | 0.988 |
Respiratory | 0.333 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.754517 |