Chemoinformaics analysis of Hematein
Molecular Weight | 300.266 | nRot | 0 |
Heavy Atom Molecular Weight | 288.17 | nRig | 20 |
Exact Molecular Weight | 300.063 | nRing | 4 |
Solubility: LogS | -2.963 | nHRing | 1 |
Solubility: LogP | 1.636 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 39.5335 |
nHD | 4 | BPOL | 14.6425 |
QED | 0.424 |
Synth | 4.086 |
Natural Product Likeliness | 1.435 |
NR-PPAR-gamma | 0.922 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.589 |
MDCK | 0.00000918 |
BBB | 0.015 |
PPB | 0.956536 |
VDSS | 0.456 |
FU | 0.052808 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.312 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.368 |
CYP2c9-sub | 0.635 |
CYP2d6-inh | 0.135 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.635 |
CYP3a4-sub | 0.151 |
CL | 15.995 |
T12 | 0.838 |
hERG | 0.05 |
Ames | 0.82 |
ROA | 0.2 |
SkinSen | 0.956 |
Carcinogencity | 0.708 |
EI | 0.909 |
Respiratory | 0.272 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.783706 |