Chemoinformaics analysis of AMINO-ACID
Molecular Weight | 652.47 | nRot | 4 |
Heavy Atom Molecular Weight | 628.278 | nRig | 34 |
Exact Molecular Weight | 652.091 | nRing | 5 |
Solubility: LogS | -2.211 | nHRing | 3 |
Solubility: LogP | -1.073 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 18 | APOL | 76.331 |
nHD | 9 | BPOL | 37.097 |
QED | 0.086 |
Synth | 6.19 |
Natural Product Likeliness | 1.876 |
NR-PPAR-gamma | 0.537 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.767 |
HIA | 0.995 |
CACO-2 | -6.66 |
MDCK | 0.0000389 |
BBB | 0.021 |
PPB | 0.830916 |
VDSS | 0.674 |
FU | 0.204216 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.004 |
CL | 2.081 |
T12 | 0.936 |
hERG | 0.021 |
Ames | 0.04 |
ROA | 0.001 |
SkinSen | 0.294 |
Carcinogencity | 0.031 |
EI | 0.01 |
Respiratory | 0.018 |
NR-Aromatase | 0.731 |
Antiviral | Yes |
Prediction | 0.779278 |