Chemoinformaics analysis of 4-[(Z)-1-AMINOETHYLIDENEAMINO]OXYBUTANOIC ACID


Molecular Weight 160.173 nRot 5
Heavy Atom Molecular Weight 148.077 nRig 18
Exact Molecular Weight 160.085 nRing 0
Solubility: LogS -3.82 nHRing 0
Solubility: LogP 3.376 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 22.6275
nHD 2 BPOL 14.0725
QED 0.724
Synth 2.068
Natural Product Likeliness -0.641
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.908
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.903
MDCK 0.000016
BBB 0.321
PPB 0.939268
VDSS 2.098
FU 0.0511985
CYP1A2-inh 0.953
CYP1A2-sub 0.955
CYP2c19-inh 0.754
CYP2c19-sub 0.56
CYP2c9-inh 0.193
CYP2c9-sub 0.655
CYP2d6-inh 0.928
CYP2d6-sub 0.922
CYP3a4-inh 0.81
CYP3a4-sub 0.43
CL 11.491
T12 0.222
hERG 0.954
Ames 0.078
ROA 0.616
SkinSen 0.141
Carcinogencity 0.117
EI 0.012
Respiratory 0.804
NR-Aromatase 0.013
Antiviral No
Prediction 0.921688