Chemoinformaics analysis of (4S,5R)-4-HYDROXY-5-(HYDROXYMETHYL)DIHYDROFURAN-2(3H)-ONE
Molecular Weight | 132.115 | nRot | 1 |
Heavy Atom Molecular Weight | 124.051 | nRig | 6 |
Exact Molecular Weight | 132.042 | nRing | 1 |
Solubility: LogS | 0.358 | nHRing | 1 |
Solubility: LogP | -1.351 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 16.8923 |
nHD | 2 | BPOL | 10.6297 |
QED | 0.433 |
Synth | 3.471 |
Natural Product Likeliness | 2.765 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.006 |
HIA | 0.446 |
CACO-2 | -5.064 |
MDCK | 0.00223438 |
BBB | 0.673 |
PPB | 0.114914 |
VDSS | 0.545 |
FU | 0.830789 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.199 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.129 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.092 |
CL | 4.965 |
T12 | 0.901 |
hERG | 0.016 |
Ames | 0.055 |
ROA | 0.034 |
SkinSen | 0.096 |
Carcinogencity | 0.077 |
EI | 0.391 |
Respiratory | 0.022 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.96017 |