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Basic Information
Basic Information
Structure Compound Image
ID TCMI13623
Ingredient name Butane;ethane;methane;tetrahydrate
Formula C28H112O4
PubChem CID 5321424
InChIKey XLCRXHOKYXOCOC-UHFFFAOYSA-N
IUPAC name butane;ethane;methane;tetrahydrate
Canonical SMILES C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CCCC.O.O.O.O
Isomeric SMILES C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CCCC.O.O.O.O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 513.2 Volume 759.029 Density 0.676
nHA 4 nHD 8 nRot 1
nRing 0 MaxRing 0 nHet 4
Eye Irritation 0.568 fChar 0 nRig 0
Flexibility inf Stereo Centers 0 TPSA 126
logS -2.0 logP logD 5.0
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) 513.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.331
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.47 H-HT 0.111 DILI 0.003
AMES 0.015 Rat Oral Acute Toxicity 0.034 FDAMDD 0.373
Skin Sensitization 0.343 Carcinogencity 0.476 Eye Corrosion 0.997
Eye Irritation 0.568 Respiratory Toxicity 0.76 Bioconcentration Factors 2.076
IGC50 4.63 LC50FM LC50DM 6.757
NR-AR 0.6 NR-AR-LBD 0.064 NR-AhR 0.011
NR-Aromatase 0.811 NR-ER 0.085 NR-ER-LBD 0.898
NR-PPAR-gamma 0.496 SR-ARE 0.73 SR-ATAD5 0.926
SR-HSE 0.944 SR-MMP 0.067
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14291 Mammary Neoplasms, Human 1.0076498086e-02
TCMD13818 Lymphoma, Large B-Cell, Diffuse 1.0110454193e-06
TCMD20084 Raynaud Disease 1.0110454193e-06
TCMD17173 Ocular Hypotension 1.0141487415e-09
TCMD17984 Panic Disorder 1.0143536632e-11
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