Chemoinformaics analysis of 6-Dimethylaminopurine


Molecular Weight 163.184 nRot 1
Heavy Atom Molecular Weight 154.112 nRig 10
Exact Molecular Weight 163.086 nRing 2
Solubility: LogS -1.638 nHRing 2
Solubility: LogP 0.736 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 4 APOL 23.1911
nHD 1 BPOL 14.7289
QED 0.661
Synth 2.854
Natural Product Likeliness -1.011
NR-PPAR-gamma 0.759
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.527
HIA 0.009
CACO-2 -4.656
MDCK 0.0000135
BBB 0.898
PPB 0.460744
VDSS 1.131
FU 0.630088
CYP1A2-inh 0.382
CYP1A2-sub 0.611
CYP2c19-inh 0.042
CYP2c19-sub 0.116
CYP2c9-inh 0.006
CYP2c9-sub 0.161
CYP2d6-inh 0.01
CYP2d6-sub 0.102
CYP3a4-inh 0.078
CYP3a4-sub 0.37
CL 10.053
T12 0.752
hERG 0.016
Ames 0.522
ROA 0.884
SkinSen 0.928
Carcinogencity 0.091
EI 0.954
Respiratory 0.957
NR-Aromatase 0.932
Antiviral No
Prediction 0.715444