Chemoinformaics analysis of (2S,3R,4S,5S)-OXANE-2,3,4,5-TETROL
Molecular Weight | 150.13 | nRot | 0 |
Heavy Atom Molecular Weight | 140.05 | nRig | 6 |
Exact Molecular Weight | 150.053 | nRing | 1 |
Solubility: LogS | -4.135 | nHRing | 1 |
Solubility: LogP | 4.074 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 5 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 19.0279 |
nHD | 4 | BPOL | 11.7681 |
QED | 0.596 |
Synth | 1.105 |
Natural Product Likeliness | -0.202 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.006 |
HIA | 0.002 |
CACO-2 | -4.19 |
MDCK | 0.0000185 |
BBB | 0.871 |
PPB | 0.949221 |
VDSS | 1.876 |
FU | 0.0417092 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.748 |
CYP2c19-inh | 0.874 |
CYP2c19-sub | 0.275 |
CYP2c9-inh | 0.587 |
CYP2c9-sub | 0.391 |
CYP2d6-inh | 0.13 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.27 |
CL | 9.053 |
T12 | 0.537 |
hERG | 0.08 |
Ames | 0.01 |
ROA | 0.051 |
SkinSen | 0.667 |
Carcinogencity | 0.282 |
EI | 0.994 |
Respiratory | 0.134 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.932508 |