Chemoinformaics analysis of 2-Deoxy-D-Lyxono-1,4-Lactone
Molecular Weight | 148.114 | nRot | 1 |
Heavy Atom Molecular Weight | 140.05 | nRig | 6 |
Exact Molecular Weight | 148.037 | nRing | 1 |
Solubility: LogS | -0.234 | nHRing | 1 |
Solubility: LogP | -1.881 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 5 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 17.6943 |
nHD | 3 | BPOL | 10.6297 |
QED | 0.386 |
Synth | 4.34 |
Natural Product Likeliness | 1.905 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.014 |
HIA | 0.024 |
CACO-2 | -5.228 |
MDCK | 0.00206407 |
BBB | 0.28 |
PPB | 0.100996 |
VDSS | 1.103 |
FU | 0.873364 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.172 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.146 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.039 |
CL | 1.614 |
T12 | 0.917 |
hERG | 0.052 |
Ames | 0.514 |
ROA | 0.101 |
SkinSen | 0.211 |
Carcinogencity | 0.031 |
EI | 0.112 |
Respiratory | 0.04 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.930565 |