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Chemoinformaics analysis of Morinin L


Physiochemical Properties
Molecular Weight 374.433 nRot 9
Heavy Atom Molecular Weight 348.225 nRig 11
Exact Molecular Weight 374.173 nRing 1
Solubility: LogS -3.656 nHRing 0
Solubility: LogP 2.868 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 57.2186
nHD 0 BPOL 34.7634
Medicinal Chemistry Properties
QED 0.485
Synth 2.78
Natural Product Likeliness 1.161
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.661
Distribution
MDCK 0.0000171
BBB 0.197
PPB 0.867022
VDSS 0.821
Metabolism
FU 0.0770497
CYP1A2-inh 0.965
CYP1A2-sub 0.935
CYP2c19-inh 0.966
CYP2c19-sub 0.787
CYP2c9-inh 0.914
CYP2c9-sub 0.707
CYP2d6-inh 0.894
CYP2d6-sub 0.854
CYP3a4-inh 0.928
CYP3a4-sub 0.769
Excretion
CL 9.621
T12 0.903
Toxicity
hERG 0.108
Ames 0.953
ROA 0.076
SkinSen 0.952
Carcinogencity 0.723
EI 0.642
Respiratory 0.611
NR-Aromatase 0.646
Antiviral Prediction
Antiviral Yes
Prediction 0.676505
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