Chemoinformaics analysis of (2R,3S,4S,5R,6S)-2-(HYDROXYMETHYL)-6-(1H-INDOL-3-YLOXY)OXANE-3,4,5-TRIOL
Molecular Weight | 295.291 | nRot | 3 |
Heavy Atom Molecular Weight | 278.155 | nRig | 13 |
Exact Molecular Weight | 295.106 | nRing | 3 |
Solubility: LogS | -5.253 | nHRing | 2 |
Solubility: LogP | 5.247 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 6 | No. of Arom Bond | 10 |
nHA | 6 | APOL | 40.6275 |
nHD | 5 | BPOL | 21.0965 |
QED | 0.693 |
Synth | 5.52 |
Natural Product Likeliness | 2.213 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.453 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.756 |
MDCK | 0.0000185 |
BBB | 0.658 |
PPB | 0.970064 |
VDSS | 1.391 |
FU | 0.028227 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.444 |
CYP2c19-inh | 0.176 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.326 |
CYP2c9-sub | 0.279 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.608 |
CYP3a4-inh | 0.367 |
CYP3a4-sub | 0.29 |
CL | 13.947 |
T12 | 0.063 |
hERG | 0.01 |
Ames | 0.006 |
ROA | 0.034 |
SkinSen | 0.065 |
Carcinogencity | 0.018 |
EI | 0.83 |
Respiratory | 0.918 |
NR-Aromatase | 0.092 |
Antiviral | Yes |
Prediction | 0.757531 |