Chemoinformaics analysis of Baicalein
Molecular Weight | 458.683 | nRot | 0 |
Heavy Atom Molecular Weight | 412.315 | nRig | 29 |
Exact Molecular Weight | 458.34 | nRing | 7 |
Solubility: LogS | -5.102 | nHRing | 2 |
Solubility: LogP | 5.594 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 82.3105 |
nHD | 2 | BPOL | 47.8835 |
QED | 0.355 |
Synth | 6.734 |
Natural Product Likeliness | 2.514 |
NR-PPAR-gamma | 0.522 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.846 |
Pgp-sub | 0 |
HIA | 0.03 |
CACO-2 | -5.066 |
MDCK | 0.0000235 |
BBB | 0.417 |
PPB | 0.97257 |
VDSS | 1.515 |
FU | 0.0399011 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.877 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.293 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.808 |
CYP3a4-inh | 0.415 |
CYP3a4-sub | 0.683 |
CL | 12.382 |
T12 | 0.022 |
hERG | 0.032 |
Ames | 0.026 |
ROA | 0.747 |
SkinSen | 0.067 |
Carcinogencity | 0.079 |
EI | 0.213 |
Respiratory | 0.97 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.565553 |