Chemoinformaics analysis of Blumeatin
Molecular Weight | 266.337 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 1 |
Exact Molecular Weight | 266.152 | nRing | 1 |
Solubility: LogS | -6.583 | nHRing | 0 |
Solubility: LogP | 7.452 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.9274 |
nHD | 0 | BPOL | 25.5426 |
QED | 0.283 |
Synth | 1.711 |
Natural Product Likeliness | 0.409 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.808 |
MDCK | 0.00000868 |
BBB | 0.142 |
PPB | 0.986323 |
VDSS | 1.745 |
FU | 0.0120029 |
CYP1A2-inh | 0.187 |
CYP1A2-sub | 0.2 |
CYP2c19-inh | 0.304 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.125 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.265 |
CYP3a4-sub | 0.045 |
CL | 5.448 |
T12 | 0.357 |
hERG | 0.229 |
Ames | 0.006 |
ROA | 0.03 |
SkinSen | 0.89 |
Carcinogencity | 0.039 |
EI | 0.938 |
Respiratory | 0.933 |
NR-Aromatase | 0.079 |
Antiviral | Yes |
Prediction | 0.92919 |