Chemoinformaics analysis of MALTOL
Molecular Weight | 126.111 | nRot | 0 |
Heavy Atom Molecular Weight | 120.063 | nRig | 7 |
Exact Molecular Weight | 126.032 | nRing | 1 |
Solubility: LogS | -0.979 | nHRing | 1 |
Solubility: LogP | 0.114 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 16.4268 |
nHD | 1 | BPOL | 8.62324 |
QED | 0.555 |
Synth | 2.706 |
Natural Product Likeliness | 0.919 |
NR-PPAR-gamma | 0.055 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.033 |
HIA | 0.005 |
CACO-2 | -4.594 |
MDCK | 0.0000243 |
BBB | 0.261 |
PPB | 0.833214 |
VDSS | 0.701 |
FU | 0.379393 |
CYP1A2-inh | 0.344 |
CYP1A2-sub | 0.733 |
CYP2c19-inh | 0.092 |
CYP2c19-sub | 0.461 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.531 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.245 |
CL | 10.211 |
T12 | 0.848 |
hERG | 0.054 |
Ames | 0.036 |
ROA | 0.33 |
SkinSen | 0.548 |
Carcinogencity | 0.788 |
EI | 0.943 |
Respiratory | 0.453 |
NR-Aromatase | 0.133 |
Antiviral | No |
Prediction | 0.851682 |