Chemoinformaics analysis of SCYLLITOL
Molecular Weight | 180.156 | nRot | 0 |
Heavy Atom Molecular Weight | 168.06 | nRig | 6 |
Exact Molecular Weight | 180.063 | nRing | 1 |
Solubility: LogS | -0.353 | nHRing | 0 |
Solubility: LogP | -3.057 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 22.8335 |
nHD | 6 | BPOL | 12.0385 |
QED | 0.227 |
Synth | 1.714 |
Natural Product Likeliness | 0.677 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.323 |
HIA | 0.974 |
CACO-2 | -5.334 |
MDCK | 0.0118743 |
BBB | 0.693 |
PPB | 0.123015 |
VDSS | 0.834 |
FU | 0.599799 |
CYP1A2-inh | 0.175 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.173 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.008 |
CL | 1.72 |
T12 | 0.652 |
hERG | 0.191 |
Ames | 0.038 |
ROA | 0.001 |
SkinSen | 0.02 |
Carcinogencity | 0.003 |
EI | 0.815 |
Respiratory | 0.02 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.891626 |