Chemoinformaics analysis of tert-butyl
Molecular Weight | 58.124 | nRot | 0 |
Heavy Atom Molecular Weight | 48.044 | nRig | 0 |
Exact Molecular Weight | 58.0783 | nRing | 0 |
Solubility: LogS | -2.991 | nHRing | 0 |
Solubility: LogP | 2.845 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 13.3479 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.397 |
Synth | 1.841 |
Natural Product Likeliness | 0.045 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.004 |
CACO-2 | -4.084 |
MDCK | 0.0000328 |
BBB | 0.988 |
PPB | 0.592023 |
VDSS | 1.436 |
FU | 0.411951 |
CYP1A2-inh | 0.832 |
CYP1A2-sub | 0.37 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.452 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.297 |
CL | 10.113 |
T12 | 0.704 |
hERG | 0.012 |
Ames | 0.011 |
ROA | 0.047 |
SkinSen | 0.197 |
Carcinogencity | 0.497 |
EI | 0.994 |
Respiratory | 0.156 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.960376 |