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Chemoinformaics analysis of Secoxyloganic acid


Physiochemical Properties
Molecular Weight 390.341 nRot 7
Heavy Atom Molecular Weight 368.165 nRig 11
Exact Molecular Weight 390.116 nRing 2
Solubility: LogS -3.276 nHRing 2
Solubility: LogP 2.842 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 9 APOL 50.2114
nHD 6 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.787
Synth 2.551
Natural Product Likeliness 0.986
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.701
Pgp-sub 0
HIA 0.002
CACO-2 -4.52
Distribution
MDCK 0.0000209
BBB 0.369
PPB 0.933738
VDSS 1.823
Metabolism
FU 0.0567104
CYP1A2-inh 0.979
CYP1A2-sub 0.944
CYP2c19-inh 0.877
CYP2c19-sub 0.894
CYP2c9-inh 0.109
CYP2c9-sub 0.903
CYP2d6-inh 0.825
CYP2d6-sub 0.921
CYP3a4-inh 0.821
CYP3a4-sub 0.593
Excretion
CL 10.452
T12 0.486
Toxicity
hERG 0.05
Ames 0.063
ROA 0.016
SkinSen 0.942
Carcinogencity 0.931
EI 0.913
Respiratory 0.498
NR-Aromatase 0.321
Antiviral Prediction
Antiviral Yes
Prediction 0.78264
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