Chemoinformaics analysis of N-(tert-butyl)-2-cyanoacetamide
Molecular Weight | 140.186 | nRot | 1 |
Heavy Atom Molecular Weight | 128.09 | nRig | 2 |
Exact Molecular Weight | 140.095 | nRing | 0 |
Solubility: LogS | -1.303 | nHRing | 0 |
Solubility: LogP | 0.447 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 22.6935 |
nHD | 1 | BPOL | 14.0465 |
QED | 0.586 |
Synth | 2.504 |
Natural Product Likeliness | -1.718 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.525 |
MDCK | 0.0000952 |
BBB | 0.995 |
PPB | 0.438433 |
VDSS | 0.945 |
FU | 0.640745 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.313 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.085 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.167 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.412 |
CL | 5.12 |
T12 | 0.893 |
hERG | 0.007 |
Ames | 0.008 |
ROA | 0.436 |
SkinSen | 0.914 |
Carcinogencity | 0.52 |
EI | 0.987 |
Respiratory | 0.984 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.951454 |