Chemoinformaics analysis of 2-AMINO-3-OXOPROPANOIC ACID


Molecular Weight 103.077 nRot 2
Heavy Atom Molecular Weight 98.037 nRig 26
Exact Molecular Weight 103.027 nRing 0
Solubility: LogS -6.142 nHRing 0
Solubility: LogP 7.815 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 11.85
nHD 2 BPOL 6.18203
QED 0.387
Synth 4.56
Natural Product Likeliness 3.289
NR-PPAR-gamma 0.094
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.049
Pgp-sub 0
HIA 0.03
CACO-2 -5.034
MDCK 0.00000676
BBB 0.749
PPB 0.997845
VDSS 1.82
FU 0.0251997
CYP1A2-inh 0.021
CYP1A2-sub 0.402
CYP2c19-inh 0.061
CYP2c19-sub 0.968
CYP2c9-inh 0.093
CYP2c9-sub 0.488
CYP2d6-inh 0.114
CYP2d6-sub 0.748
CYP3a4-inh 0.2
CYP3a4-sub 0.522
CL 15.308
T12 0.009
hERG 0.004
Ames 0.018
ROA 0.095
SkinSen 0.035
Carcinogencity 0.017
EI 0.413
Respiratory 0.965
NR-Aromatase 0.567
Antiviral No
Prediction 0.979667