Chemoinformaics analysis of n-acetylvaline
Molecular Weight | 159.185 | nRot | 3 |
Heavy Atom Molecular Weight | 146.081 | nRig | 2 |
Exact Molecular Weight | 159.09 | nRing | 0 |
Solubility: LogS | -1.09 | nHRing | 0 |
Solubility: LogP | 0.127 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 23.8643 |
nHD | 2 | BPOL | 15.3477 |
QED | 0.619 |
Synth | 2.244 |
Natural Product Likeliness | -0.04 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.063 |
HIA | 0.018 |
CACO-2 | -5.693 |
MDCK | 0.000243189 |
BBB | 0.962 |
PPB | 0.0949704 |
VDSS | 0.292 |
FU | 0.81329 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.512 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.102 |
CL | 2.241 |
T12 | 0.766 |
hERG | 0.007 |
Ames | 0.011 |
ROA | 0.008 |
SkinSen | 0.088 |
Carcinogencity | 0.022 |
EI | 0.098 |
Respiratory | 0.035 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.95657 |