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Basic Information
Basic Information
Structure Compound Image
ID TCMI29670
Ingredient name Naltrindole
Formula C26H26N2O3
PubChem CID 5497186
InChIKey WIYUZYBFCWCCQJ-IFKAHUTRSA-N
IUPAC name (1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
Canonical SMILES C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6
Isomeric SMILES C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 414.505 Volume 419.709 Density 0.987
nHA 5 nHD 3 nRot 2
nRing 8 MaxRing 3 nHet 5
Eye Irritation 0.011 fChar 0 nRig 34
Flexibility 0.059 Stereo Centers 4 TPSA 68.72
logS -5.0 logP logD 4.0
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) 414.505 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.6
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.974 H-HT 0.731 DILI 0.041
AMES 0.774 Rat Oral Acute Toxicity 0.982 FDAMDD 0.961
Skin Sensitization 0.319 Carcinogencity 0.916 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.975 Bioconcentration Factors 2.382
IGC50 3.992 LC50FM LC50DM 5.969
NR-AR 0.02 NR-AR-LBD 0.026 NR-AhR 0.71
NR-Aromatase 0.921 NR-ER 0.424 NR-ER-LBD 0.008
NR-PPAR-gamma 0.112 SR-ARE 0.792 SR-ATAD5 0.569
SR-HSE 0.916 SR-MMP 0.793
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22581 Substance Abuse 1.0013872283e-15
TCMD17012 Nonorganic psychosis 1.0025679402e-05
TCMD12664 Juvenile rheumatoid arthritis 1.0049134214e-02
TCMD01124 Alcohol abuse 1.0067213294e-12
TCMD21980 Spinal Cord Compression 1.0080274736e-02
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