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Basic Information
Basic Information
Structure Compound Image
ID TCMI15078
Ingredient name 3-({2-[Bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl}sulfanyl)propanoic acid
Formula C10H19Cl2N2O4PS
PubChem CID 129829
InChIKey VGLDEEJEJWQCBP-UHFFFAOYSA-N
IUPAC name 3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl]propanoic acid
Canonical SMILES C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl
Isomeric SMILES C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 365.2 Volume 296.236 Density 1.229
nHA 6 nHD 2 nRot 9
nRing 1 MaxRing 6 nHet 10
Eye Irritation 0.013 fChar 0 nRig 8
Flexibility 1.125 Stereo Centers 2 TPSA 78.87
logS -1.0 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) 365.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.48
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.025 H-HT 0.994 DILI 0.981
AMES 0.995 Rat Oral Acute Toxicity 0.933 FDAMDD 0.35
Skin Sensitization 0.294 Carcinogencity 0.988 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.165 Bioconcentration Factors 0.052
IGC50 2.807 LC50FM LC50DM 3.676
NR-AR 0.007 NR-AR-LBD 0.002 NR-AhR 0.007
NR-Aromatase 0.003 NR-ER 0.132 NR-ER-LBD 0.196
NR-PPAR-gamma 0.287 SR-ARE 0.551 SR-ATAD5 0.105
SR-HSE 0.004 SR-MMP 0.008
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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