Chemoinformaics analysis of 6-BENZYL-2-AMINO-1H-PURINE


Molecular Weight 225.255 nRot 2
Heavy Atom Molecular Weight 214.167 nRig 17
Exact Molecular Weight 225.101 nRing 3
Solubility: LogS -2.77 nHRing 2
Solubility: LogP 0.389 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 15
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 4 APOL 32.8747
nHD 2 BPOL 14.4553
QED 0.615
Synth 2.875
Natural Product Likeliness -0.108
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.027
HIA 0.014
CACO-2 -5.192
MDCK 0.00000716
BBB 0.189
PPB 0.721545
VDSS 1.421
FU 0.339584
CYP1A2-inh 0.094
CYP1A2-sub 0.67
CYP2c19-inh 0.27
CYP2c19-sub 0.048
CYP2c9-inh 0.123
CYP2c9-sub 0.012
CYP2d6-inh 0.158
CYP2d6-sub 0.056
CYP3a4-inh 0.492
CYP3a4-sub 0.494
CL 9.702
T12 0.898
hERG 0.087
Ames 0.061
ROA 0.985
SkinSen 0.891
Carcinogencity 0.068
EI 0.331
Respiratory 0.979
NR-Aromatase 0.877
Antiviral No
Prediction 0.630719