Chemoinformaics analysis of Arabinothalictoside
Molecular Weight | 461.42 | nRot | 8 |
Heavy Atom Molecular Weight | 434.204 | nRig | 19 |
Exact Molecular Weight | 461.153 | nRing | 3 |
Solubility: LogS | -1.838 | nHRing | 2 |
Solubility: LogP | -0.808 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 60.4574 |
nHD | 6 | BPOL | 35.1966 |
QED | 0.171 |
Synth | 4.43 |
Natural Product Likeliness | 1.494 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.983 |
HIA | 0.947 |
CACO-2 | -5.841 |
MDCK | 0.0000881 |
BBB | 0.249 |
PPB | 0.598805 |
VDSS | 0.608 |
FU | 0.258474 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.205 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.123 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.014 |
CL | 1.032 |
T12 | 0.694 |
hERG | 0.881 |
Ames | 0.112 |
ROA | 0.45 |
SkinSen | 0.858 |
Carcinogencity | 0.675 |
EI | 0.069 |
Respiratory | 0.048 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.635363 |