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Basic Information
Structure
ID
TCMI35224
Ingredient name
Triethyl phosphate
Formula
C6H15O4P
PubChem CID
6535
InChIKey
DQWPFSLDHJDLRL-UHFFFAOYSA-N
IUPAC name
triethyl phosphate
Canonical SMILES
CCOP(=O)(OCC)OCC
Isomeric SMILES
CCOP(=O)(OCC)OCC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
182.156
Volume
167.321
Density
1.088
nHA
4
nHD
0
nRot
6
nRing
0
MaxRing
0
nHet
5
Eye Irritation
0.941
fChar
0
nRig
1
Flexibility
6
Stereo Centers
0
TPSA
44.76
logS
0.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
182.156
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.59
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.032
H-HT
0.015
DILI
0.035
AMES
0.121
Rat Oral Acute Toxicity
0.042
FDAMDD
0.03
Skin Sensitization
0.479
Carcinogencity
0.939
Eye Corrosion
0.971
Eye Irritation
0.941
Respiratory Toxicity
0.374
Bioconcentration Factors
0.623
IGC50
2.342
LC50FM
LC50DM
6.036
NR-AR
0.006
NR-AR-LBD
0.002
NR-AhR
0.726
NR-Aromatase
0.02
NR-ER
0.129
NR-ER-LBD
0.039
NR-PPAR-gamma
0.003
SR-ARE
0.019
SR-ATAD5
0.004
SR-HSE
0.006
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17108
Obesity, Morbid
1.2008506557e-04
TCMD10317
Hepatitis, Drug-Induced
1.2276843813e-03
TCMD19423
Primary hypercholesterolemia
1.2462351248e-04
TCMD23584
Type 2 diabetes mellitus in obese
1.2462351248e-04
TCMD12781
Kidney Failure, Acute
1.2688816984e-02
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