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Basic Information
Basic Information
Structure Compound Image
ID TCMI25448
Ingredient name Hydroxystreptomycin
Formula C21H39N7O13
PubChem CID 23267
InChIKey OFNXOACBUMGOPC-HZYVHMACSA-N
IUPAC name 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Canonical SMILES CNC1C(C(C(OC1OC2C(OC(C2(C=O)O)CO)OC3C(C(C(C(C3O)O)N=C(N)N)O)N=C(N)N)CO)O)O
Isomeric SMILES CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 597.6 Volume 529.444 Density 1.128
nHA 20 nHD 17 nRot 10
nRing 3 MaxRing 6 nHet 20
Eye Irritation 0.005 fChar 0 nRig 20
Flexibility 0.5 Stereo Centers 15 TPSA 356.66
logS -1.0 logP logD -2.0
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) 597.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 20 Yes
Number of Hydrogen Bond Donors (NumHDonors) 17 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.063
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.15 H-HT 0.331 DILI 0.035
AMES 0.072 Rat Oral Acute Toxicity 0.031 FDAMDD 0.001
Skin Sensitization 0.166 Carcinogencity 0.007 Eye Corrosion 0.003
Eye Irritation 0.005 Respiratory Toxicity 0.423 Bioconcentration Factors -0.274
IGC50 1.237 LC50FM LC50DM 4.062
NR-AR 0.029 NR-AR-LBD 0 NR-AhR 0.001
NR-Aromatase 0.011 NR-ER 0.664 NR-ER-LBD 0.127
NR-PPAR-gamma 0.001 SR-ARE 0.04 SR-ATAD5 0.004
SR-HSE 0 SR-MMP 0.006
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04314 Chemical and Drug Induced Liver Injury 1.0006729086e-02
TCMD17632 Osteoporotic Fractures 1.0024965544e-05
TCMD10621 Hip Fractures 1.0035262367e-02
TCMD12909 Langerhans Cell Histiocytosis 1.0059977802e-03
TCMD16611 Neuroendocrine Carcinoma 1.0059977802e-03
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