Chemoinformaics analysis of O-benzyl-L-serine
Molecular Weight | 195.218 | nRot | 5 |
Heavy Atom Molecular Weight | 182.114 | nRig | 7 |
Exact Molecular Weight | 195.09 | nRing | 1 |
Solubility: LogS | -1.544 | nHRing | 0 |
Solubility: LogP | -1.407 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 28.8743 |
nHD | 2 | BPOL | 15.0757 |
QED | 0.722 |
Synth | 2.166 |
Natural Product Likeliness | -0.005 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.04 |
HIA | 0.012 |
CACO-2 | -5.741 |
MDCK | 0.00081258 |
BBB | 0.58 |
PPB | 0.244227 |
VDSS | 0.381 |
FU | 0.715991 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.095 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.083 |
CL | 6.326 |
T12 | 0.793 |
hERG | 0.095 |
Ames | 0.05 |
ROA | 0.206 |
SkinSen | 0.296 |
Carcinogencity | 0.061 |
EI | 0.147 |
Respiratory | 0.159 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.886604 |