Chemoinformaics analysis of ALANGINE
Molecular Weight | 303.402 | nRot | 4 |
Heavy Atom Molecular Weight | 278.202 | nRig | 17 |
Exact Molecular Weight | 303.183 | nRing | 3 |
Solubility: LogS | -1.633 | nHRing | 2 |
Solubility: LogP | 2.148 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 50.2358 |
nHD | 2 | BPOL | 28.5262 |
QED | 0.839 |
Synth | 3.85 |
Natural Product Likeliness | 1.354 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.031 |
Pgp-sub | 0.042 |
HIA | 0.016 |
CACO-2 | -4.482 |
MDCK | 0.00000738 |
BBB | 0.374 |
PPB | 0.604204 |
VDSS | 1.769 |
FU | 0.229224 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.759 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.75 |
CL | 10.99 |
T12 | 0.69 |
hERG | 0.108 |
Ames | 0.051 |
ROA | 0.25 |
SkinSen | 0.502 |
Carcinogencity | 0.081 |
EI | 0.014 |
Respiratory | 0.753 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.634284 |