Chemoinformaics analysis of methylboronate
Molecular Weight | 57.845 | nRot | 1 |
Heavy Atom Molecular Weight | 54.821 | nRig | 0 |
Exact Molecular Weight | 58.0232 | nRing | 0 |
Solubility: LogS | 1 | nHRing | 0 |
Solubility: LogP | -0.992 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 7 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 3 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 1 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 8.30438 |
nHD | 0 | BPOL | 8.33362 |
QED | 0.399 |
Synth | 4.283 |
Natural Product Likeliness | 0.296 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.027 |
HIA | 0.019 |
CACO-2 | -4.331 |
MDCK | 0.0000215 |
BBB | 0.677 |
PPB | 0.165452 |
VDSS | 1.145 |
FU | 0.791821 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.807 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.426 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.627 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.816 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.137 |
CL | 7.338 |
T12 | 0.758 |
hERG | 0.031 |
Ames | 0.289 |
ROA | 0.78 |
SkinSen | 0.272 |
Carcinogencity | 0.676 |
EI | 0.996 |
Respiratory | 0.779 |
NR-Aromatase | 0.028 |
Antiviral | No |
Prediction | 0.917 |