Chemoinformaics analysis of ALPHA-(METHYLENECYCLOPROPYL)GLYCINE


Molecular Weight 127.143 nRot 2
Heavy Atom Molecular Weight 118.071 nRig 5
Exact Molecular Weight 127.063 nRing 1
Solubility: LogS -1.629 nHRing 0
Solubility: LogP -1.948 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 18.7251
nHD 2 BPOL 9.32686
QED 0.512
Synth 3.862
Natural Product Likeliness 2.195
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.006
CACO-2 -5.87
MDCK 0.00458902
BBB 0.835
PPB 0.278399
VDSS 0.394
FU 0.733548
CYP1A2-inh 0.016
CYP1A2-sub 0.045
CYP2c19-inh 0.043
CYP2c19-sub 0.062
CYP2c9-inh 0.023
CYP2c9-sub 0.227
CYP2d6-inh 0.127
CYP2d6-sub 0.223
CYP3a4-inh 0.017
CYP3a4-sub 0.068
CL 8.797
T12 0.662
hERG 0.015
Ames 0.012
ROA 0.854
SkinSen 0.18
Carcinogencity 0.548
EI 0.083
Respiratory 0.703
NR-Aromatase 0.004
Antiviral No
Prediction 0.940761