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Chemoinformaics analysis of  Linariin


Physiochemical Properties
Molecular Weight 664.613 nRot 9
Heavy Atom Molecular Weight 628.325 nRig 31
Exact Molecular Weight 664.2 nRing 5
Solubility: LogS -3.877 nHRing 3
Solubility: LogP 0.941 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 88.6065
nHD 6 BPOL 51.7395
Medicinal Chemistry Properties
QED 0.162
Synth 4.766
Natural Product Likeliness 1.879
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.994
HIA 0.944
CACO-2 -6.208
Distribution
MDCK 0.0000888
BBB 0.227
PPB 0.671557
VDSS 0.528
Metabolism
FU 0.229835
CYP1A2-inh 0.007
CYP1A2-sub 0.115
CYP2c19-inh 0.011
CYP2c19-sub 0.495
CYP2c9-inh 0.002
CYP2c9-sub 0.397
CYP2d6-inh 0.01
CYP2d6-sub 0.197
CYP3a4-inh 0.028
CYP3a4-sub 0.039
Excretion
CL 1.207
T12 0.14
Toxicity
hERG 0.084
Ames 0.645
ROA 0.034
SkinSen 0.012
Carcinogencity 0.452
EI 0.004
Respiratory 0.014
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.865135
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