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

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Chemoinformaics analysis of 2-Hydroxyxanthone


Physiochemical Properties
Molecular Weight 212.204 nRot 0
Heavy Atom Molecular Weight 204.14 nRig 17
Exact Molecular Weight 212.047 nRing 3
Solubility: LogS -3.49 nHRing 1
Solubility: LogP 2.965 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 29.4503
nHD 1 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.583
Synth 1.854
Natural Product Likeliness 0.585
NR-PPAR-gamma 0.052
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.718
HIA 0.009
CACO-2 -4.752
Distribution
MDCK 0.0000163
BBB 0.114
PPB 0.93247
VDSS 0.492
Metabolism
FU 0.0882904
CYP1A2-inh 0.984
CYP1A2-sub 0.495
CYP2c19-inh 0.754
CYP2c19-sub 0.11
CYP2c9-inh 0.376
CYP2c9-sub 0.94
CYP2d6-inh 0.794
CYP2d6-sub 0.887
CYP3a4-inh 0.467
CYP3a4-sub 0.205
Excretion
CL 3.78
T12 0.635
Toxicity
hERG 0.058
Ames 0.791
ROA 0.247
SkinSen 0.927
Carcinogencity 0.876
EI 0.989
Respiratory 0.317
NR-Aromatase 0.48
Antiviral Prediction
Antiviral Yes
Prediction 0.664399
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A database of all the medicinal plants having PAN India presence.
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