Chemoinformaics analysis of s-allyl amino acid
Molecular Weight | 161.226 | nRot | 5 |
Heavy Atom Molecular Weight | 150.138 | nRig | 2 |
Exact Molecular Weight | 161.051 | nRing | 0 |
Solubility: LogS | -1.728 | nHRing | 0 |
Solubility: LogP | -1.992 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 22.9587 |
nHD | 2 | BPOL | 13.7933 |
QED | 0.45 |
Synth | 3.237 |
Natural Product Likeliness | 0.892 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -5.628 |
MDCK | 0.00000671 |
BBB | 0.531 |
PPB | 0.329675 |
VDSS | 0.408 |
FU | 0.599916 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.455 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.272 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.059 |
CL | 8.186 |
T12 | 0.832 |
hERG | 0.016 |
Ames | 0.015 |
ROA | 0.332 |
SkinSen | 0.291 |
Carcinogencity | 0.301 |
EI | 0.199 |
Respiratory | 0.524 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.953695 |