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Basic Information
Basic Information
Structure Compound Image
ID TCMI10822
Ingredient name 36,47-dihydroxyhenpentacontan-4-one
Formula C51H102O3
PubChem CID 15693545
InChIKey FWTPIZFDAQUWGA-UHFFFAOYSA-N
IUPAC name 36,47-dihydroxyhenpentacontan-4-one
Canonical SMILES CCCCC(CCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC)O)O
Isomeric SMILES CCCCC(CCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 763.4 Volume 914.386 Density 0.834
nHA 3 nHD 2 nRot 48
nRing 0 MaxRing 0 nHet 3
Eye Irritation 0.874 fChar 0 nRig 1
Flexibility 48 Stereo Centers 2 TPSA 57.53
logS -8.0 logP logD 6.0
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) 763.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 17.0 No
Number of Rotatable Bonds (NumRotatableBonds) 48 Yes
Quantitative estimation of drug-likeness  :  0.061
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.742 H-HT 0.024 DILI 0.042
AMES 0.002 Rat Oral Acute Toxicity 0.0 FDAMDD 0.321
Skin Sensitization 0.989 Carcinogencity 0.004 Eye Corrosion 0.545
Eye Irritation 0.874 Respiratory Toxicity 0.318 Bioconcentration Factors -0.366
IGC50 8.003 LC50FM LC50DM 6.448
NR-AR 0.003 NR-AR-LBD 0.001 NR-AhR 0.003
NR-Aromatase 0.017 NR-ER 0.375 NR-ER-LBD 0.095
NR-PPAR-gamma 0.191 SR-ARE 0.273 SR-ATAD5 0
SR-HSE 0.663 SR-MMP 0.008
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04466 Childhood Neuroblastoma 1.0019216067e-02
TCMD06680 Diabetes 1.0241855292e-06
TCMD23439 Trichohepatoenteric Syndrome 1.0440568112e-03
TCMD09574 Glioblastoma Multiforme 1.0476258855e-02
TCMD02490 Balo's Concentric Sclerosis 1.0565288822e-02
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