Chemoinformaics analysis of ISOGEMICHALCONE C
Molecular Weight | 532.545 | nRot | 10 |
Heavy Atom Molecular Weight | 504.321 | nRig | 23 |
Exact Molecular Weight | 532.173 | nRing | 3 |
Solubility: LogS | -3.432 | nHRing | 0 |
Solubility: LogP | 4.998 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 75.9882 |
nHD | 5 | BPOL | 33.2978 |
QED | 0.107 |
Synth | 3.01 |
Natural Product Likeliness | 1.163 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0.014 |
HIA | 0.023 |
CACO-2 | -5.333 |
MDCK | 0.0000132 |
BBB | 0.004 |
PPB | 1.01821 |
VDSS | 0.376 |
FU | 0.00852232 |
CYP1A2-inh | 0.803 |
CYP1A2-sub | 0.192 |
CYP2c19-inh | 0.858 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.904 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.782 |
CYP2d6-sub | 0.849 |
CYP3a4-inh | 0.501 |
CYP3a4-sub | 0.197 |
CL | 11.553 |
T12 | 0.945 |
hERG | 0.089 |
Ames | 0.713 |
ROA | 0.419 |
SkinSen | 0.967 |
Carcinogencity | 0.619 |
EI | 0.891 |
Respiratory | 0.266 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.743655 |