Chemoinformaics analysis of 1-(5-Hydroxy-7-methoxy-2,2-dimethylchromen-6-YL)ethanone
Molecular Weight | 262.305 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 12 |
Exact Molecular Weight | 262.121 | nRing | 2 |
Solubility: LogS | -3.54 | nHRing | 1 |
Solubility: LogP | 3.183 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 40.2603 |
nHD | 0 | BPOL | 24.1337 |
QED | 0.785 |
Synth | 2.765 |
Natural Product Likeliness | 1.732 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.528 |
MDCK | 0.0000201 |
BBB | 0.497 |
PPB | 0.8796 |
VDSS | 1.117 |
FU | 0.1126 |
CYP1A2-inh | 0.879 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.718 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.393 |
CYP2c9-sub | 0.795 |
CYP2d6-inh | 0.545 |
CYP2d6-sub | 0.418 |
CYP3a4-inh | 0.275 |
CYP3a4-sub | 0.704 |
CL | 3.681 |
T12 | 0.306 |
hERG | 0.037 |
Ames | 0.016 |
ROA | 0.493 |
SkinSen | 0.389 |
Carcinogencity | 0.805 |
EI | 0.129 |
Respiratory | 0.4 |
NR-Aromatase | 0.465 |
Antiviral | Yes |
Prediction | 0.655014 |