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Basic Information
Basic Information
Structure Compound Image
ID TCMI19342
Ingredient name chasmanine
Formula C25H41NO6
PubChem CID 165283
InChIKey DBODJJZRZFZBBD-UHFFFAOYSA-N
IUPAC name 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
Canonical SMILES CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC,C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 451.29 Volume 453.355 Density 0.995
nHA 7 nHD 2 nRot 6
nRing 6 MaxRing 0 nHet 7
Eye Irritation 0.004 fChar 0 nRig 24
Flexibility 0.25 Stereo Centers 13 TPSA 80.62
logS -2.0 logP logD 1.0
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) 451.29 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.627
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.034 H-HT 0.289 DILI 0.023
AMES 0.068 Rat Oral Acute Toxicity 0.423 FDAMDD 0.959
Skin Sensitization 0.029 Carcinogencity 0.015 Eye Corrosion 0.003
Eye Irritation 0.004 Respiratory Toxicity 0.981 Bioconcentration Factors 1.967
IGC50 3.512 LC50FM LC50DM 7.208
NR-AR 0 NR-AR-LBD 0.004 NR-AhR 0.001
NR-Aromatase 0.014 NR-ER 0.1 NR-ER-LBD 0.779
NR-PPAR-gamma 0.001 SR-ARE 0.033 SR-ATAD5 0.08
SR-HSE 0.01 SR-MMP 0.712
Basic Information
Related Targets
Basic Information
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