Chemoinformaics analysis of guanidinosuccinic-acid


Molecular Weight 370.401 nRot 6
Heavy Atom Molecular Weight 348.225 nRig 22
Exact Molecular Weight 370.142 nRing 4
Solubility: LogS -5.214 nHRing 2
Solubility: LogP 3.319 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 54.5514
nHD 0 BPOL 31.6186
QED 0.729
Synth 3.1
Natural Product Likeliness 1.076
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0
HIA 0.001
CACO-2 -4.842
MDCK 0.0000268
BBB 0.275
PPB 0.969105
VDSS 1.158
FU 0.0299854
CYP1A2-inh 0.956
CYP1A2-sub 0.894
CYP2c19-inh 0.963
CYP2c19-sub 0.843
CYP2c9-inh 0.901
CYP2c9-sub 0.885
CYP2d6-inh 0.958
CYP2d6-sub 0.936
CYP3a4-inh 0.98
CYP3a4-sub 0.886
CL 14.804
T12 0.401
hERG 0.3
Ames 0.162
ROA 0.011
SkinSen 0.793
Carcinogencity 0.811
EI 0.086
Respiratory 0.246
NR-Aromatase 0.394
Antiviral No
Prediction 0.719724