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Basic Information
Basic Information
Structure Compound Image
ID TCMI02518
Ingredient name Lycopene
Formula C40H56
PubChem CID 446925
InChIKey OAIJSZIZWZSQBC-GYZMGTAESA-N
IUPAC name (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
Canonical SMILES CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
Isomeric SMILES CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 536.888 Volume 666.122 Density 0.805
nHA 0 nHD 0 nRot 16
nRing 0 MaxRing 0 nHet 0
Eye Irritation 0.746 fChar 0 nRig 13
Flexibility 1.231 Stereo Centers 0 TPSA 0
logS -5.0 logP logD 5.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 536.888 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 16 Yes
Quantitative estimation of drug-likeness  :  0.136
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.062 H-HT 0.764 DILI 0.019
AMES 0.077 Rat Oral Acute Toxicity 0.009 FDAMDD 0.841
Skin Sensitization 0.951 Carcinogencity 0.119 Eye Corrosion 0.003
Eye Irritation 0.746 Respiratory Toxicity 0.076 Bioconcentration Factors 2.491
IGC50 5.277 LC50FM LC50DM 5.916
NR-AR 0 NR-AR-LBD 0.043 NR-AhR 0.001
NR-Aromatase 0.028 NR-ER 0.75 NR-ER-LBD 1
NR-PPAR-gamma 0.021 SR-ARE 0.997 SR-ATAD5 0.318
SR-HSE 0.893 SR-MMP 0.122
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21051 Scleroderma 1.0027618658e-04
TCMD20707 Rhabdoid meningioma 1.0041813241e-05
TCMD03445 Calculi 1.0043611458e-08
TCMD07142 Drug-induced tardive dyskinesia 1.0043611458e-08
TCMD08735 Femoral Neuropathy 1.0043611458e-08
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