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

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Chemoinformaics analysis of EVOXANTHINE


Physiochemical Properties
Molecular Weight 283.283 nRot 1
Heavy Atom Molecular Weight 270.179 nRig 21
Exact Molecular Weight 283.084 nRing 4
Solubility: LogS -4.079 nHRing 2
Solubility: LogP 2.422 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 39.6963
nHD 0 BPOL 20.8277
Medicinal Chemistry Properties
QED 0.644
Synth 2.441
Natural Product Likeliness 0.709
NR-PPAR-gamma 0.045
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.003
CACO-2 -4.699
Distribution
MDCK 0.0000354
BBB 0.831
PPB 0.931727
VDSS 0.866
Metabolism
FU 0.0342445
CYP1A2-inh 0.981
CYP1A2-sub 0.777
CYP2c19-inh 0.946
CYP2c19-sub 0.616
CYP2c9-inh 0.743
CYP2c9-sub 0.92
CYP2d6-inh 0.876
CYP2d6-sub 0.9
CYP3a4-inh 0.901
CYP3a4-sub 0.198
Excretion
CL 4.084
T12 0.223
Toxicity
hERG 0.039
Ames 0.909
ROA 0.025
SkinSen 0.32
Carcinogencity 0.965
EI 0.87
Respiratory 0.797
NR-Aromatase 0.278
Antiviral Prediction
Antiviral Yes
Prediction 0.684022
OSADHI

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

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