OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 2,6-Diaminopurine


Physiochemical Properties
Molecular Weight 150.145 nRot 0
Heavy Atom Molecular Weight 144.097 nRig 12
Exact Molecular Weight 150.065 nRing 2
Solubility: LogS -2.701 nHRing 2
Solubility: LogP -2.432 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 6 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 5 APOL 18.9508
nHD 3 BPOL 8.86924
Medicinal Chemistry Properties
QED 0.332
Synth 4.14
Natural Product Likeliness 0.001
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.99
HIA 0.026
CACO-2 -5.11
Distribution
MDCK 0.0000149
BBB 0.604
PPB 0.101693
VDSS 0.842
Metabolism
FU 0.714233
CYP1A2-inh 0.018
CYP1A2-sub 0.567
CYP2c19-inh 0.208
CYP2c19-sub 0.031
CYP2c9-inh 0.014
CYP2c9-sub 0.003
CYP2d6-inh 0
CYP2d6-sub 0.029
CYP3a4-inh 0.007
CYP3a4-sub 0.166
Excretion
CL 4.099
T12 0.932
Toxicity
hERG 0.058
Ames 0.844
ROA 0.981
SkinSen 0.922
Carcinogencity 0.463
EI 0.792
Respiratory 0.987
NR-Aromatase 0.191
Antiviral Prediction
Antiviral No
Prediction 0.747268
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