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

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Chemoinformaics analysis of Flavoxanthin


Physiochemical Properties
Molecular Weight 584.885 nRot 9
Heavy Atom Molecular Weight 528.437 nRig 24
Exact Molecular Weight 584.423 nRing 3
Solubility: LogS -5.806 nHRing 1
Solubility: LogP 8.077 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 106.546
nHD 2 BPOL 57.9156
Medicinal Chemistry Properties
QED 0.21
Synth 5.475
Natural Product Likeliness 2.429
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.954
HIA 0.38
CACO-2 -5.042
Distribution
MDCK 0.0000212
BBB 0.044
PPB 0.979771
VDSS 3.592
Metabolism
FU 0.0264043
CYP1A2-inh 0.009
CYP1A2-sub 0.609
CYP2c19-inh 0.173
CYP2c19-sub 0.971
CYP2c9-inh 0.062
CYP2c9-sub 0.528
CYP2d6-inh 0.077
CYP2d6-sub 0.947
CYP3a4-inh 0.124
CYP3a4-sub 0.922
Excretion
CL 0.791
T12 0.039
Toxicity
hERG 0.23
Ames 0.567
ROA 0.255
SkinSen 0.942
Carcinogencity 0.045
EI 0.031
Respiratory 0.549
NR-Aromatase 0.94
Antiviral Prediction
Antiviral Yes
Prediction 0.724649
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A database of all the medicinal plants having PAN India presence.
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