Chemoinformaics analysis of (2S)-2-AMINO-5-(CARBAMOYLAMINO)PENTANOIC ACID
Molecular Weight | 175.188 | nRot | 5 |
Heavy Atom Molecular Weight | 162.084 | nRig | 11 |
Exact Molecular Weight | 175.096 | nRing | 0 |
Solubility: LogS | -3.232 | nHRing | 0 |
Solubility: LogP | 4.055 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 24.3943 |
nHD | 4 | BPOL | 14.2077 |
QED | 0.663 |
Synth | 3.788 |
Natural Product Likeliness | 2.528 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.057 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.489 |
MDCK | 0.0000145 |
BBB | 0.758 |
PPB | 0.942229 |
VDSS | 2.06 |
FU | 0.0324427 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.554 |
CYP2c19-inh | 0.128 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.56 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.285 |
CL | 9.095 |
T12 | 0.162 |
hERG | 0.007 |
Ames | 0.004 |
ROA | 0.022 |
SkinSen | 0.061 |
Carcinogencity | 0.073 |
EI | 0.881 |
Respiratory | 0.499 |
NR-Aromatase | 0.096 |
Antiviral | No |
Prediction | 0.880105 |