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

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Chemoinformaics analysis of Auroxanthin


Physiochemical Properties
Molecular Weight 600.884 nRot 8
Heavy Atom Molecular Weight 544.436 nRig 27
Exact Molecular Weight 600.418 nRing 4
Solubility: LogS -5.587 nHRing 2
Solubility: LogP 7.167 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 100 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 107.348
nHD 2 BPOL 59.6516
Medicinal Chemistry Properties
QED 0.216
Synth 5.697
Natural Product Likeliness 1.643
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.973
HIA 0.169
CACO-2 -5.023
Distribution
MDCK 0.0000213
BBB 0.317
PPB 0.971201
VDSS 3.151
Metabolism
FU 0.0370123
CYP1A2-inh 0.008
CYP1A2-sub 0.786
CYP2c19-inh 0.238
CYP2c19-sub 0.974
CYP2c9-inh 0.06
CYP2c9-sub 0.208
CYP2d6-inh 0.027
CYP2d6-sub 0.924
CYP3a4-inh 0.123
CYP3a4-sub 0.929
Excretion
CL 0.82
T12 0.024
Toxicity
hERG 0.051
Ames 0.526
ROA 0.382
SkinSen 0.932
Carcinogencity 0.04
EI 0.412
Respiratory 0.893
NR-Aromatase 0.967
Antiviral Prediction
Antiviral Yes
Prediction 0.851574
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A database of all the medicinal plants having PAN India presence.
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