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

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Chemoinformaics analysis of LUTEONE


Physiochemical Properties
Molecular Weight 354.358 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 354.11 nRing 3
Solubility: LogS -3.175 nHRing 1
Solubility: LogP 4.455 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 50.2143
nHD 4 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.533
Synth 2.88
Natural Product Likeliness 2.025
NR-PPAR-gamma 0.969
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.596
HIA 0.01
CACO-2 -4.891
Distribution
MDCK 0.00000943
BBB 0.004
PPB 0.967333
VDSS 0.595
Metabolism
FU 0.0340068
CYP1A2-inh 0.897
CYP1A2-sub 0.164
CYP2c19-inh 0.767
CYP2c19-sub 0.049
CYP2c9-inh 0.829
CYP2c9-sub 0.869
CYP2d6-inh 0.865
CYP2d6-sub 0.304
CYP3a4-inh 0.284
CYP3a4-sub 0.075
Excretion
CL 8.389
T12 0.828
Toxicity
hERG 0.024
Ames 0.104
ROA 0.298
SkinSen 0.93
Carcinogencity 0.102
EI 0.896
Respiratory 0.081
NR-Aromatase 0.714
Antiviral Prediction
Antiviral Yes
Prediction 0.872861
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A database of all the medicinal plants having PAN India presence.
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