Chemoinformaics analysis of (3S,4R,5S)-2-(HYDROXYMETHYL)OXANE-2,3,4,5-TETROL
Molecular Weight | 180.156 | nRot | 1 |
Heavy Atom Molecular Weight | 168.06 | nRig | 4 |
Exact Molecular Weight | 180.063 | nRing | 1 |
Solubility: LogS | -5.042 | nHRing | 1 |
Solubility: LogP | 6.214 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 22.8335 |
nHD | 5 | BPOL | 13.7745 |
QED | 0.348 |
Synth | 2.611 |
Natural Product Likeliness | 1.329 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.007 |
CACO-2 | -4.601 |
MDCK | 0.00000499 |
BBB | 0.277 |
PPB | 0.971031 |
VDSS | 0.647 |
FU | 0.0229928 |
CYP1A2-inh | 0.123 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.306 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.023 |
CL | 4.449 |
T12 | 0.688 |
hERG | 0.003 |
Ames | 0.015 |
ROA | 0.004 |
SkinSen | 0.97 |
Carcinogencity | 0.084 |
EI | 0.984 |
Respiratory | 0.285 |
NR-Aromatase | 0.061 |
Antiviral | No |
Prediction | 0.892736 |