Chemoinformaics analysis of DL-PANTOLACTONE
Molecular Weight | 130.143 | nRot | 0 |
Heavy Atom Molecular Weight | 120.063 | nRig | 6 |
Exact Molecular Weight | 130.063 | nRing | 1 |
Solubility: LogS | -1.077 | nHRing | 1 |
Solubility: LogP | 0.763 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 1 |
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 | 19.0939 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.467 |
Synth | 3.636 |
Natural Product Likeliness | 2.375 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.008 |
CACO-2 | -4.507 |
MDCK | 0.0000907 |
BBB | 0.879 |
PPB | 0.241923 |
VDSS | 0.762 |
FU | 0.848724 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.476 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.608 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.185 |
CL | 6 |
T12 | 0.694 |
hERG | 0.01 |
Ames | 0.122 |
ROA | 0.039 |
SkinSen | 0.293 |
Carcinogencity | 0.03 |
EI | 0.956 |
Respiratory | 0.356 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.943151 |