Chemoinformaics analysis of (2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXY-6-OXOHEXOXY]OXANE-2-CARBOXYLIC ACID
Molecular Weight | 356.28 | nRot | 8 |
Heavy Atom Molecular Weight | 336.12 | nRig | 11 |
Exact Molecular Weight | 356.095 | nRing | 1 |
Solubility: LogS | -5.072 | nHRing | 1 |
Solubility: LogP | 4.719 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 42.9999 |
nHD | 8 | BPOL | 25.2721 |
QED | 0.627 |
Synth | 2.707 |
Natural Product Likeliness | 1.156 |
NR-PPAR-gamma | 0.437 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.046 |
HIA | 0.007 |
CACO-2 | -4.942 |
MDCK | 0.0000195 |
BBB | 0.598 |
PPB | 0.974859 |
VDSS | 3.936 |
FU | 0.0289882 |
CYP1A2-inh | 0.908 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.676 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.695 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.667 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.527 |
CYP3a4-sub | 0.534 |
CL | 1.908 |
T12 | 0.246 |
hERG | 0.091 |
Ames | 0.089 |
ROA | 0.036 |
SkinSen | 0.837 |
Carcinogencity | 0.312 |
EI | 0.963 |
Respiratory | 0.667 |
NR-Aromatase | 0.084 |
Antiviral | Yes |
Prediction | 0.8442 |