Chemoinformaics analysis of (2S)-2-AMINO-4-(DIAMINOMETHYLIDENEAMINO)OXYBUTANOIC ACID;SULFURIC ACID
Molecular Weight | 274.255 | nRot | 5 |
Heavy Atom Molecular Weight | 260.143 | nRig | 1 |
Exact Molecular Weight | 274.058 | nRing | 0 |
Solubility: LogS | -0.972 | nHRing | 0 |
Solubility: LogP | 1.292 | No. of Aliphatic Rings | 0 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 30.5991 |
nHD | 6 | BPOL | 21.5949 |
QED | 0.528 |
Synth | 1.74 |
Natural Product Likeliness | 0.606 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.008 |
HIA | 0.005 |
CACO-2 | -4.279 |
MDCK | 0.000028 |
BBB | 0.998 |
PPB | 0.572389 |
VDSS | 0.656 |
FU | 0.542475 |
CYP1A2-inh | 0.716 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.183 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.696 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.193 |
CL | 8.026 |
T12 | 0.831 |
hERG | 0.033 |
Ames | 0.007 |
ROA | 0.045 |
SkinSen | 0.295 |
Carcinogencity | 0.12 |
EI | 0.983 |
Respiratory | 0.034 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.823979 |