Chemoinformaics analysis of 4- (Diaminomethylideneamino) butanoic acid


Molecular Weight 561.517 nRot 9
Heavy Atom Molecular Weight 535.309 nRig 22
Exact Molecular Weight 561.184 nRing 3
Solubility: LogS -3.841 nHRing 1
Solubility: LogP 1.203 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 3
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 18
No. of Oxygen atom 6 No. of Arom Bond 18
nHA 6 APOL 72.7396
nHD 5 BPOL 35.1744
QED 0.248
Synth 2.898
Natural Product Likeliness -0.345
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.031
HIA 0.937
CACO-2 -6.557
MDCK 0.00000911
BBB 0.448
PPB 0.638922
VDSS 0.195
FU 0.445493
CYP1A2-inh 0.019
CYP1A2-sub 0.047
CYP2c19-inh 0.091
CYP2c19-sub 0.057
CYP2c9-inh 0.098
CYP2c9-sub 0.269
CYP2d6-inh 0.058
CYP2d6-sub 0.177
CYP3a4-inh 0.022
CYP3a4-sub 0.154
CL 3.084
T12 0.325
hERG 0.141
Ames 0.01
ROA 0.062
SkinSen 0.069
Carcinogencity 0.028
EI 0.007
Respiratory 0.186
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.617353