Chemoinformaics analysis of Butanamide, N-(1,1-dimethylethyl)-3,3-dimethyl-
Molecular Weight | 171.284 | nRot | 1 |
Heavy Atom Molecular Weight | 150.116 | nRig | 1 |
Exact Molecular Weight | 171.162 | nRing | 0 |
Solubility: LogS | -2.426 | nHRing | 0 |
Solubility: LogP | 2.638 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 32.6047 |
nHD | 1 | BPOL | 22.5053 |
QED | 0.644 |
Synth | 2.182 |
Natural Product Likeliness | -1.077 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.035 |
CACO-2 | -4.427 |
MDCK | 0.0000171 |
BBB | 0.978 |
PPB | 0.799521 |
VDSS | 1.188 |
FU | 0.364174 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.354 |
CYP2c19-inh | 0.348 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.759 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.754 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.313 |
CL | 5.027 |
T12 | 0.77 |
hERG | 0.008 |
Ames | 0.004 |
ROA | 0.069 |
SkinSen | 0.245 |
Carcinogencity | 0.032 |
EI | 0.922 |
Respiratory | 0.071 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.838933 |