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Chemoinformaics analysis of Trilinolein


Physiochemical Properties
Molecular Weight 879.405 nRot 47
Heavy Atom Molecular Weight 780.621 nRig 22
Exact Molecular Weight 878.736 nRing 0
Solubility: LogS -3.752 nHRing 0
Solubility: LogP 2.013 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 161 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 63 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 98 No. of Saturated Hetero Cycles 0
No. of Carbon atom 57 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 165.348
nHD 0 BPOL 106.126
Medicinal Chemistry Properties
QED 0.785
Synth 3.072
Natural Product Likeliness -0.062
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.016
HIA 0.007
CACO-2 -4.779
Distribution
MDCK 0.0000218
BBB 0.934
PPB 0.825808
VDSS 0.937
Metabolism
FU 0.104903
CYP1A2-inh 0.789
CYP1A2-sub 0.675
CYP2c19-inh 0.784
CYP2c19-sub 0.841
CYP2c9-inh 0.751
CYP2c9-sub 0.177
CYP2d6-inh 0.249
CYP2d6-sub 0.747
CYP3a4-inh 0.19
CYP3a4-sub 0.819
Excretion
CL 3.936
T12 0.219
Toxicity
hERG 0.083
Ames 0.838
ROA 0.411
SkinSen 0.24
Carcinogencity 0.907
EI 0.035
Respiratory 0.941
NR-Aromatase 0.85
Antiviral Prediction
Antiviral Yes
Prediction 0.74376
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