Chemoinformaics analysis of TREHALOSE
Molecular Weight | 342.297 | nRot | 4 |
Heavy Atom Molecular Weight | 320.121 | nRig | 12 |
Exact Molecular Weight | 342.116 | nRing | 2 |
Solubility: LogS | 0.065 | nHRing | 2 |
Solubility: LogP | -3.279 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 43.5314 |
nHD | 8 | BPOL | 27.2786 |
QED | 0.243 |
Synth | 4.106 |
Natural Product Likeliness | 1.579 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.849 |
HIA | 0.99 |
CACO-2 | -5.871 |
MDCK | 0.000514785 |
BBB | 0.429 |
PPB | 0.144609 |
VDSS | 0.291 |
FU | 0.664363 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 1.253 |
T12 | 0.604 |
hERG | 0.04 |
Ames | 0.139 |
ROA | 0.117 |
SkinSen | 0.015 |
Carcinogencity | 0.015 |
EI | 0.009 |
Respiratory | 0.011 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.769165 |