Chemoinformaics analysis of Phloroglucitol
Molecular Weight | 132.159 | nRot | 0 |
Heavy Atom Molecular Weight | 120.063 | nRig | 6 |
Exact Molecular Weight | 132.079 | nRing | 1 |
Solubility: LogS | 0.199 | nHRing | 0 |
Solubility: LogP | -1.178 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 20.4275 |
nHD | 3 | BPOL | 12.0385 |
QED | 0.406 |
Synth | 2.607 |
Natural Product Likeliness | 1.097 |
NR-PPAR-gamma | 0.081 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.992 |
HIA | 0.881 |
CACO-2 | -5.346 |
MDCK | 0.00980901 |
BBB | 0.232 |
PPB | 0.0960727 |
VDSS | 2.074 |
FU | 0.84902 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.715 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.285 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.15 |
CL | 7.122 |
T12 | 0.676 |
hERG | 0.054 |
Ames | 0.018 |
ROA | 0.015 |
SkinSen | 0.209 |
Carcinogencity | 0.043 |
EI | 0.995 |
Respiratory | 0.034 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.949417 |