Chemoinformaics analysis of 1-(4-AMINOBUTYL)-2-METHYLGUANIDINE


Molecular Weight 144.222 nRot 4
Heavy Atom Molecular Weight 128.094 nRig 9
Exact Molecular Weight 144.137 nRing 0
Solubility: LogS -3.619 nHRing 0
Solubility: LogP 7.653 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 25.0887
nHD 3 BPOL 16.6213
QED 0.364
Synth 2.727
Natural Product Likeliness 1.99
NR-PPAR-gamma 0.946
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.412
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.845
MDCK 0.0000187
BBB 0.036
PPB 0.952944
VDSS 3.644
FU 0.0502688
CYP1A2-inh 0.202
CYP1A2-sub 0.474
CYP2c19-inh 0.182
CYP2c19-sub 0.123
CYP2c9-inh 0.744
CYP2c9-sub 0.702
CYP2d6-inh 0.615
CYP2d6-sub 0.136
CYP3a4-inh 0.094
CYP3a4-sub 0.038
CL 3.23
T12 0.269
hERG 0.048
Ames 0.002
ROA 0.277
SkinSen 0.34
Carcinogencity 0.118
EI 0.029
Respiratory 0.776
NR-Aromatase 0.073
Antiviral No
Prediction 0.941324