Chemoinformaics analysis of 2-Hydroxychalcone
Molecular Weight | 224.259 | nRot | 3 |
Heavy Atom Molecular Weight | 212.163 | nRig | 14 |
Exact Molecular Weight | 224.084 | nRing | 2 |
Solubility: LogS | -3.487 | nHRing | 0 |
Solubility: LogP | 3.303 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 34.6555 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.641 |
Synth | 1.727 |
Natural Product Likeliness | 0.146 |
NR-PPAR-gamma | 0.833 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.752 |
MDCK | 0.0000192 |
BBB | 0.528 |
PPB | 0.998326 |
VDSS | 0.642 |
FU | 0.0106452 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.33 |
CYP2c19-inh | 0.935 |
CYP2c19-sub | 0.138 |
CYP2c9-inh | 0.804 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.342 |
CYP2d6-sub | 0.743 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.193 |
CL | 6.428 |
T12 | 0.86 |
hERG | 0.015 |
Ames | 0.552 |
ROA | 0.788 |
SkinSen | 0.931 |
Carcinogencity | 0.612 |
EI | 0.991 |
Respiratory | 0.685 |
NR-Aromatase | 0.604 |
Antiviral | No |
Prediction | 0.74674 |