Chemoinformaics analysis of (2S)-2-AMINO-3-(2,4-DIOXO-1H-PYRIMIDIN-3-YL)PROPANOIC ACID


Molecular Weight 199.166 nRot 3
Heavy Atom Molecular Weight 190.094 nRig 16
Exact Molecular Weight 199.059 nRing 1
Solubility: LogS -1.709 nHRing 1
Solubility: LogP 1.903 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 24.1991
nHD 3 BPOL 13.3429
QED 0.858
Synth 3.903
Natural Product Likeliness 0.872
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.067
HIA 0.382
CACO-2 -4.925
MDCK 0.0000207
BBB 0.302
PPB 0.40379
VDSS 2.69
FU 0.604868
CYP1A2-inh 0.039
CYP1A2-sub 0.073
CYP2c19-inh 0.031
CYP2c19-sub 0.785
CYP2c9-inh 0.014
CYP2c9-sub 0.087
CYP2d6-inh 0.92
CYP2d6-sub 0.812
CYP3a4-inh 0.019
CYP3a4-sub 0.729
CL 12.157
T12 0.553
hERG 0.758
Ames 0.023
ROA 0.041
SkinSen 0.665
Carcinogencity 0.075
EI 0.015
Respiratory 0.854
NR-Aromatase 0.002
Antiviral No
Prediction 0.857582