Chemoinformaics analysis of (2s,3s)-glucodistylin
Molecular Weight | 466.395 | nRot | 4 |
Heavy Atom Molecular Weight | 444.219 | nRig | 24 |
Exact Molecular Weight | 466.111 | nRing | 4 |
Solubility: LogS | -3.253 | nHRing | 2 |
Solubility: LogP | -0.292 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 59.3634 |
nHD | 8 | BPOL | 28.1466 |
QED | 0.256 |
Synth | 4.344 |
Natural Product Likeliness | 2.494 |
NR-PPAR-gamma | 0.319 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.032 |
HIA | 0.783 |
CACO-2 | -6.668 |
MDCK | 0.00000614 |
BBB | 0.073 |
PPB | 0.904701 |
VDSS | 0.542 |
FU | 0.138628 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.278 |
CYP2d6-inh | 0.095 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.335 |
CYP3a4-sub | 0.07 |
CL | 4.552 |
T12 | 0.687 |
hERG | 0.184 |
Ames | 0.677 |
ROA | 0.062 |
SkinSen | 0.929 |
Carcinogencity | 0.167 |
EI | 0.794 |
Respiratory | 0.024 |
NR-Aromatase | 0.312 |
Antiviral | Yes |
Prediction | 0.821502 |