Chemoinformaics analysis of 6-(4-O-BETA-D-GLUCOSYL-3-METHYL-TRANS-BUT-2-ENYL-AMINO)PURINE
Molecular Weight | 381.389 | nRot | 7 |
Heavy Atom Molecular Weight | 358.205 | nRig | 18 |
Exact Molecular Weight | 381.165 | nRing | 3 |
Solubility: LogS | -2.336 | nHRing | 3 |
Solubility: LogP | -0.859 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 6 | No. of Arom Bond | 10 |
nHA | 10 | APOL | 52.3682 |
nHD | 6 | BPOL | 31.1058 |
QED | 0.311 |
Synth | 4.806 |
Natural Product Likeliness | 1.502 |
NR-PPAR-gamma | 0.015 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.991 |
HIA | 0.921 |
CACO-2 | -5.549 |
MDCK | 0.0000083 |
BBB | 0.815 |
PPB | 0.282271 |
VDSS | 0.795 |
FU | 0.678248 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.138 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.137 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.02 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.09 |
CL | 1.962 |
T12 | 0.752 |
hERG | 0.052 |
Ames | 0.083 |
ROA | 0.933 |
SkinSen | 0.097 |
Carcinogencity | 0.02 |
EI | 0.009 |
Respiratory | 0.974 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.523246 |