Chemoinformaics analysis of GALACTOARABINAN
Molecular Weight | 500.494 | nRot | 8 |
Heavy Atom Molecular Weight | 464.206 | nRig | 18 |
Exact Molecular Weight | 500.211 | nRing | 3 |
Solubility: LogS | -0.036 | nHRing | 3 |
Solubility: LogP | -2.833 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 68.6325 |
nHD | 7 | BPOL | 48.2675 |
QED | 0.168 |
Synth | 4.986 |
Natural Product Likeliness | 2.055 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.961 |
HIA | 0.996 |
CACO-2 | -6.128 |
MDCK | 0.00032018 |
BBB | 0.385 |
PPB | 0.0875274 |
VDSS | 0.211 |
FU | 0.605142 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.005 |
CL | 1.029 |
T12 | 0.203 |
hERG | 0.047 |
Ames | 0.12 |
ROA | 0.104 |
SkinSen | 0.015 |
Carcinogencity | 0.027 |
EI | 0.006 |
Respiratory | 0.008 |
NR-Aromatase | 0.14 |
Antiviral | Yes |
Prediction | 0.847093 |