Chemoinformaics analysis of N-[2-[5-ACETAMIDO-6-HYDROXY-2-(HYDROXYMETHYL)-4-(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXYOXAN-3-YL]OXY-5-[4,5-DIHYDROXY-6-[[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYMETHYL]-3-(3,4,5-TRIHYDROXYOXAN-2-YL)OXYOXAN-2-YL]OXY-4-HYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ACETAMIDE
Molecular Weight | 1026.94 | nRot | 16 |
Heavy Atom Molecular Weight | 960.414 | nRig | 38 |
Exact Molecular Weight | 1026.38 | nRing | 6 |
Solubility: LogS | 1.21 | nHRing | 6 |
Solubility: LogP | -5.671 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 70 | No. of Aromatic Carbocycles | 0 |
nHetero | 31 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 39 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 29 | No. of Arom Bond | 0 |
nHA | 29 | APOL | 134.596 |
nHD | 18 | BPOL | 88.1837 |
QED | 0.068 |
Synth | 6.486 |
Natural Product Likeliness | 1.323 |
NR-PPAR-gamma | 0.053 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.974 |
HIA | 1 |
CACO-2 | -6.434 |
MDCK | 0.00308945 |
BBB | 0.461 |
PPB | -0.100104 |
VDSS | -0.266 |
FU | 0.62399 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.015 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.017 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | -1.139 |
T12 | 0.419 |
hERG | 0.014 |
Ames | 0.042 |
ROA | 0.027 |
SkinSen | 0 |
Carcinogencity | 0.004 |
EI | 0.001 |
Respiratory | 0 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.657534 |