Chemoinformaics analysis of AESCULETIN
Molecular Weight | 178.143 | nRot | 0 |
Heavy Atom Molecular Weight | 172.095 | nRig | 12 |
Exact Molecular Weight | 178.027 | nRing | 2 |
Solubility: LogS | -2.377 | nHRing | 1 |
Solubility: LogP | 0.911 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 22.2388 |
nHD | 2 | BPOL | 8.62324 |
QED | 0.469 |
Synth | 2.18 |
Natural Product Likeliness | 1.028 |
NR-PPAR-gamma | 0.076 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.937 |
HIA | 0.012 |
CACO-2 | -4.765 |
MDCK | 0.0000124 |
BBB | 0.031 |
PPB | 0.852065 |
VDSS | 0.487 |
FU | 0.198294 |
CYP1A2-inh | 0.91 |
CYP1A2-sub | 0.74 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.472 |
CYP2d6-sub | 0.609 |
CYP3a4-inh | 0.434 |
CYP3a4-sub | 0.151 |
CL | 16.579 |
T12 | 0.882 |
hERG | 0.049 |
Ames | 0.12 |
ROA | 0.099 |
SkinSen | 0.921 |
Carcinogencity | 0.721 |
EI | 0.979 |
Respiratory | 0.301 |
NR-Aromatase | 0.092 |
Antiviral | No |
Prediction | 0.76216 |