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

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Chemoinformaics analysis of Magnolol


Physiochemical Properties
Molecular Weight 266.34 nRot 5
Heavy Atom Molecular Weight 248.196 nRig 14
Exact Molecular Weight 266.131 nRing 2
Solubility: LogS -4.421 nHRing 0
Solubility: LogP 5.082 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 43.6663
nHD 2 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.795
Synth 2.49
Natural Product Likeliness 0.685
NR-PPAR-gamma 0.953
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.918
Pgp-sub 0
HIA 0.007
CACO-2 -4.637
Distribution
MDCK 0.000025
BBB 0.056
PPB 1.01055
VDSS 0.425
Metabolism
FU 0.00665672
CYP1A2-inh 0.954
CYP1A2-sub 0.362
CYP2c19-inh 0.878
CYP2c19-sub 0.067
CYP2c9-inh 0.659
CYP2c9-sub 0.891
CYP2d6-inh 0.961
CYP2d6-sub 0.942
CYP3a4-inh 0.535
CYP3a4-sub 0.257
Excretion
CL 11.725
T12 0.441
Toxicity
hERG 0.011
Ames 0.411
ROA 0.079
SkinSen 0.934
Carcinogencity 0.437
EI 0.925
Respiratory 0.082
NR-Aromatase 0.394
Antiviral Prediction
Antiviral No
Prediction 0.650619
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