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Basic Information
Basic Information
Structure Compound Image
ID TCMI35497
Ingredient name N-((R)-2-Hydroxypentacosanoyl)phytosphingosine
Formula C43H87NO5
PubChem CID 10580558
InChIKey YADUGDLSXPPFIP-YIEWKAQUSA-N
IUPAC name (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]pentacosanamide
Canonical SMILES CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O
Isomeric SMILES CCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 698.2 Volume 804.595 Density 0.867
nHA 6 nHD 5 nRot 41
nRing 0 MaxRing 0 nHet 6
Eye Irritation 0.738 fChar 0 nRig 1
Flexibility 41 Stereo Centers 4 TPSA 110.02
logS -4.0 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) 698.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 13.0 No
Number of Rotatable Bonds (NumRotatableBonds) 41 Yes
Quantitative estimation of drug-likeness  :  0.041
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.929 H-HT 0.018 DILI 0.042
AMES 0.009 Rat Oral Acute Toxicity 0.003 FDAMDD 0.016
Skin Sensitization 0.972 Carcinogencity 0.006 Eye Corrosion 0.016
Eye Irritation 0.738 Respiratory Toxicity 0.792 Bioconcentration Factors -0.017
IGC50 7.177 LC50FM LC50DM 6.4
NR-AR 0.345 NR-AR-LBD 0.001 NR-AhR 0.002
NR-Aromatase 0.064 NR-ER 0.342 NR-ER-LBD 0.242
NR-PPAR-gamma 0.939 SR-ARE 0.296 SR-ATAD5 0.001
SR-HSE 0.767 SR-MMP 0.052
Basic Information
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