Chemoinformaics analysis of ASPARANIC-ACID
Molecular Weight | 442.64 | nRot | 6 |
Heavy Atom Molecular Weight | 400.304 | nRig | 19 |
Exact Molecular Weight | 442.308 | nRing | 3 |
Solubility: LogS | -5.253 | nHRing | 0 |
Solubility: LogP | 5.851 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 77.9733 |
nHD | 2 | BPOL | 44.7387 |
QED | 0.469 |
Synth | 4.261 |
Natural Product Likeliness | 2.216 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.285 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.188 |
MDCK | 0.0000156 |
BBB | 0.085 |
PPB | 0.991215 |
VDSS | 1.601 |
FU | 0.0157938 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.169 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.178 |
CL | 12.809 |
T12 | 0.414 |
hERG | 0.01 |
Ames | 0.014 |
ROA | 0.062 |
SkinSen | 0.063 |
Carcinogencity | 0.019 |
EI | 0.092 |
Respiratory | 0.723 |
NR-Aromatase | 0.146 |
Antiviral | Yes |
Prediction | 0.780101 |