Chemoinformaics analysis of GAMMA-GUANIDINOBUTYRIC-ACID


Molecular Weight 163.129 nRot 4
Heavy Atom Molecular Weight 154.057 nRig 2
Exact Molecular Weight 163.048 nRing 0
Solubility: LogS -0.151 nHRing 0
Solubility: LogP -2.588 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 19.4611
nHD 4 BPOL 10.1949
QED 0.272
Synth 3.483
Natural Product Likeliness 0.765
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.049
HIA 0.831
CACO-2 -6.241
MDCK 0.00803603
BBB 0.524
PPB 0.1525
VDSS 0.419
FU 0.83533
CYP1A2-inh 0.008
CYP1A2-sub 0.03
CYP2c19-inh 0.033
CYP2c19-sub 0.05
CYP2c9-inh 0.036
CYP2c9-sub 0.126
CYP2d6-inh 0.012
CYP2d6-sub 0.162
CYP3a4-inh 0.01
CYP3a4-sub 0.026
CL 2.51
T12 0.852
hERG 0.034
Ames 0.027
ROA 0.004
SkinSen 0.205
Carcinogencity 0.017
EI 0.07
Respiratory 0.273
NR-Aromatase 0.003
Antiviral No
Prediction 0.882