Chemoinformaics analysis of gamma-guanidino-n-butyric acid


Molecular Weight 759.812 nRot 13
Heavy Atom Molecular Weight 702.356 nRig 23
Exact Molecular Weight 759.397 nRing 4
Solubility: LogS -0.654 nHRing 3
Solubility: LogP -4.187 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 9 No. of Aliphatic Carbocycles Rings 1
Atoms Count 109 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 57 No. of Saturated Hetero Cycles 3
No. of Carbon atom 28 No. of Saturated Rings 4
No. of Nitrogen atom 9 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 21 APOL 106.697
nHD 16 BPOL 65.0468
QED 0.115
Synth 5.544
Natural Product Likeliness 1.111
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.914
HIA 1
CACO-2 -6.228
MDCK 0.000423522
BBB 0.447
PPB 0.104408
VDSS 0.123
FU 0.850902
CYP1A2-inh 0.004
CYP1A2-sub 0.002
CYP2c19-inh 0.017
CYP2c19-sub 0.053
CYP2c9-inh 0.001
CYP2c9-sub 0.001
CYP2d6-inh 0.001
CYP2d6-sub 0.132
CYP3a4-inh 0.006
CYP3a4-sub 0.035
CL 0.791
T12 0.891
hERG 0.298
Ames 0.098
ROA 0.008
SkinSen 0.777
Carcinogencity 0.02
EI 0.088
Respiratory 0.175
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.709321