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

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Chemoinformaics analysis of 6-Hydroxy-Lutein


Physiochemical Properties
Molecular Weight 568.886 nRot 10
Heavy Atom Molecular Weight 512.438 nRig 21
Exact Molecular Weight 568.428 nRing 2
Solubility: LogS -6.746 nHRing 0
Solubility: LogP 9.133 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 105.744
nHD 2 BPOL 56.1796
Medicinal Chemistry Properties
QED 0.203
Synth 4.96
Natural Product Likeliness 2.115
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.892
HIA 0.389
CACO-2 -5.567
Distribution
MDCK 0.0000212
BBB 0.008
PPB 0.995958
VDSS 4.559
Metabolism
FU 0.0243089
CYP1A2-inh 0.026
CYP1A2-sub 0.531
CYP2c19-inh 0.06
CYP2c19-sub 0.976
CYP2c9-inh 0.024
CYP2c9-sub 0.576
CYP2d6-inh 0.377
CYP2d6-sub 0.969
CYP3a4-inh 0.031
CYP3a4-sub 0.921
Excretion
CL 1.066
T12 0.134
Toxicity
hERG 0.627
Ames 0.359
ROA 0.193
SkinSen 0.971
Carcinogencity 0.044
EI 0.01
Respiratory 0.357
NR-Aromatase 0.897
Antiviral Prediction
Antiviral Yes
Prediction 0.594776
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