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Basic Information
Basic Information
Structure Compound Image
ID TCMI01614
Ingredient name (2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Formula C13H24NO10P
PubChem CID 6323481
InChIKey UNJJBGNPUUVVFQ-ZJUUUORDSA-N
IUPAC name (2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Canonical SMILES CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(C(=O)O)N
Isomeric SMILES CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 385.3 Volume 344.221 Density 1.119
nHA 11 nHD 4 nRot 15
nRing 0 MaxRing 0 nHet 12
Eye Irritation 0.212 fChar 0 nRig 4
Flexibility 3.75 Stereo Centers 3 TPSA 171.68
logS 0.0 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) 385.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 15 Yes
Quantitative estimation of drug-likeness  :  0.292
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.04 H-HT 0.038 DILI 0.155
AMES 0.649 Rat Oral Acute Toxicity 0.0 FDAMDD 0.264
Skin Sensitization 0.912 Carcinogencity 0.527 Eye Corrosion 0.905
Eye Irritation 0.212 Respiratory Toxicity 0.018 Bioconcentration Factors 0.244
IGC50 3.159 LC50FM LC50DM 3.406
NR-AR 0.717 NR-AR-LBD 0.277 NR-AhR 0.002
NR-Aromatase 0.004 NR-ER 0.213 NR-ER-LBD 0.111
NR-PPAR-gamma 0.01 SR-ARE 0.005 SR-ATAD5 0.005
SR-HSE 0.006 SR-MMP 0.008
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04298 Chagas' disease without mention of organ involvement 1.0030710424e-02
TCMD05430 Complicated malaria 1.0076170761e-02
TCMD06969 Disorder of magnesium metabolism 1.0118793308e-02
TCMD14816 Metastasis from malignant tumor of prostate 1.0139946204e-04
TCMD00654 Adenocarcinoma of pancreas 1.0182039670e-04
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