Chemoinformaics analysis of Glycobismine A
Molecular Weight | 602.687 | nRot | 3 |
Heavy Atom Molecular Weight | 568.415 | nRig | 40 |
Exact Molecular Weight | 602.242 | nRing | 7 |
Solubility: LogS | -3.128 | nHRing | 3 |
Solubility: LogP | 7.288 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 28 |
No. of Oxygen atom | 6 | No. of Arom Bond | 32 |
nHA | 7 | APOL | 91.473 |
nHD | 4 | BPOL | 39.861 |
QED | 0.128 |
Synth | 3.966 |
Natural Product Likeliness | 1.397 |
NR-PPAR-gamma | 0.921 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.007 |
HIA | 0.89 |
CACO-2 | -5.31 |
MDCK | 0.0000125 |
BBB | 0.001 |
PPB | 0.978023 |
VDSS | 0.267 |
FU | 0.022285 |
CYP1A2-inh | 0.078 |
CYP1A2-sub | 0.794 |
CYP2c19-inh | 0.746 |
CYP2c19-sub | 0.138 |
CYP2c9-inh | 0.76 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.176 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.248 |
CL | 1.242 |
T12 | 0.026 |
hERG | 0.026 |
Ames | 0.689 |
ROA | 0.973 |
SkinSen | 0.774 |
Carcinogencity | 0.859 |
EI | 0.339 |
Respiratory | 0.639 |
NR-Aromatase | 0.935 |
Antiviral | Yes |
Prediction | 0.877461 |