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

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Chemoinformaics analysis of 1-METHYLXANTHINE


Physiochemical Properties
Molecular Weight 166.14 nRot 0
Heavy Atom Molecular Weight 160.092 nRig 12
Exact Molecular Weight 166.049 nRing 2
Solubility: LogS -2.469 nHRing 2
Solubility: LogP -0.576 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 6 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 4 APOL 20.0248
nHD 2 BPOL 11.7452
Medicinal Chemistry Properties
QED 0.523
Synth 3.081
Natural Product Likeliness -0.267
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.899
HIA 0.03
CACO-2 -4.902
Distribution
MDCK 0.0000058
BBB 0.328
PPB 0.291801
VDSS 0.947
Metabolism
FU 0.722603
CYP1A2-inh 0.047
CYP1A2-sub 0.972
CYP2c19-inh 0.027
CYP2c19-sub 0.063
CYP2c9-inh 0.006
CYP2c9-sub 0.346
CYP2d6-inh 0.009
CYP2d6-sub 0.031
CYP3a4-inh 0.023
CYP3a4-sub 0.637
Excretion
CL 6.975
T12 0.936
Toxicity
hERG 0.015
Ames 0.019
ROA 0.678
SkinSen 0.081
Carcinogencity 0.105
EI 0.201
Respiratory 0.969
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.675599
OSADHI

A database of all the medicinal plants having PAN India presence.
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