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

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Chemoinformaics analysis of XANTHINE


Physiochemical Properties
Molecular Weight 152.113 nRot 0
Heavy Atom Molecular Weight 148.081 nRig 12
Exact Molecular Weight 152.033 nRing 2
Solubility: LogS -3.003 nHRing 2
Solubility: LogP -0.908 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 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 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 17.0212
nHD 3 BPOL 8.59883
Medicinal Chemistry Properties
QED 0.449
Synth 2.856
Natural Product Likeliness -0.501
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.45
HIA 0.973
CACO-2 -5.444
Distribution
MDCK 0.00000694
BBB 0.03
PPB 0.139038
VDSS 0.548
Metabolism
FU 0.743268
CYP1A2-inh 0.029
CYP1A2-sub 0.976
CYP2c19-inh 0.036
CYP2c19-sub 0.049
CYP2c9-inh 0.006
CYP2c9-sub 0.065
CYP2d6-inh 0.005
CYP2d6-sub 0.014
CYP3a4-inh 0.015
CYP3a4-sub 0.299
Excretion
CL 8.279
T12 0.952
Toxicity
hERG 0.018
Ames 0.055
ROA 0.998
SkinSen 0.334
Carcinogencity 0.113
EI 0.95
Respiratory 0.981
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.824633
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
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