Chemoinformaics analysis of BETA-N-OXALO-L-ALPHA-BETA-DIAMINOPROPIONIC-ACID


Molecular Weight 176.128 nRot 3
Heavy Atom Molecular Weight 168.064 nRig 3
Exact Molecular Weight 176.043 nRing 0
Solubility: LogS -1.248 nHRing 0
Solubility: LogP -3.59 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 19.8943
nHD 4 BPOL 10.6297
QED 0.354
Synth 2.746
Natural Product Likeliness 0.666
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.475
HIA 0.016
CACO-2 -6.477
MDCK 0.00336188
BBB 0.221
PPB 0.0968753
VDSS 0.332
FU 0.813305
CYP1A2-inh 0.005
CYP1A2-sub 0.01
CYP2c19-inh 0.09
CYP2c19-sub 0.033
CYP2c9-inh 0.174
CYP2c9-sub 0.217
CYP2d6-inh 0.019
CYP2d6-sub 0.131
CYP3a4-inh 0.015
CYP3a4-sub 0.003
CL 3.561
T12 0.721
hERG 0.021
Ames 0.036
ROA 0.007
SkinSen 0.218
Carcinogencity 0.014
EI 0.112
Respiratory 0.13
NR-Aromatase 0.002
Antiviral No
Prediction 0.866295