Chemoinformaics analysis of GUANIDINOACETIC ACID


Molecular Weight 117.108 nRot 2
Heavy Atom Molecular Weight 110.052 nRig 2
Exact Molecular Weight 117.054 nRing 0
Solubility: LogS -1.204 nHRing 0
Solubility: LogP -2.749 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 14.5816
nHD 3 BPOL 7.89045
QED 0.263
Synth 2.545
Natural Product Likeliness 0.529
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.731
HIA 0.014
CACO-2 -6.44
MDCK 0.00213455
BBB 0.759
PPB 0.0742876
VDSS 0.409
FU 0.838833
CYP1A2-inh 0.007
CYP1A2-sub 0.049
CYP2c19-inh 0.036
CYP2c19-sub 0.052
CYP2c9-inh 0.037
CYP2c9-sub 0.254
CYP2d6-inh 0.011
CYP2d6-sub 0.248
CYP3a4-inh 0.003
CYP3a4-sub 0.009
CL 3.454
T12 0.734
hERG 0.053
Ames 0.055
ROA 0.065
SkinSen 0.417
Carcinogencity 0.06
EI 0.046
Respiratory 0.408
NR-Aromatase 0.003
Antiviral No
Prediction 0.96825