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Chemoinformaics analysis of Linoleic acid dimer


Physiochemical Properties
Molecular Weight 560.904 nRot 27
Heavy Atom Molecular Weight 496.392 nRig 9
Exact Molecular Weight 560.48 nRing 1
Solubility: LogS -3.929 nHRing 0
Solubility: LogP 10.763 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 104 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 106.003
nHD 2 BPOL 65.9412
Medicinal Chemistry Properties
QED 0.077
Synth 4.007
Natural Product Likeliness 1.084
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.132
CACO-2 -5.307
Distribution
MDCK 0.0000159
BBB 0.001
PPB 1.0164
VDSS 1.088
Metabolism
FU 0.002575
CYP1A2-inh 0.044
CYP1A2-sub 0.176
CYP2c19-inh 0.11
CYP2c19-sub 0.07
CYP2c9-inh 0.07
CYP2c9-sub 0.999
CYP2d6-inh 0.046
CYP2d6-sub 0.058
CYP3a4-inh 0.201
CYP3a4-sub 0.014
Excretion
CL 1.5
T12 0.253
Toxicity
hERG 0.04
Ames 0.004
ROA 0.095
SkinSen 0.813
Carcinogencity 0.014
EI 0.033
Respiratory 0.658
NR-Aromatase 0.231
Antiviral Prediction
Antiviral Yes
Prediction 0.575457
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