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Basic Information
Structure
ID
TCMI03299
Ingredient name
1,14-Tetradecanediol
Formula
C14H30O2
PubChem CID
88261
InChIKey
XLKZJJVNBQCVIX-UHFFFAOYSA-N
IUPAC name
tetradecane-1,14-diol
Canonical SMILES
C(CCCCCCCO)CCCCCCO
Isomeric SMILES
C(CCCCCCCO)CCCCCCO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
230.39
Volume
268.281
Density
0.858
nHA
2
nHD
2
nRot
13
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.97
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
40.46
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
230.39
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
13
Yes
Quantitative estimation of drug-likeness
:
0.474
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.132
H-HT
0.021
DILI
0.029
AMES
0.007
Rat Oral Acute Toxicity
0.029
FDAMDD
0.01
Skin Sensitization
0.948
Carcinogencity
0.084
Eye Corrosion
0.986
Eye Irritation
0.97
Respiratory Toxicity
0.172
Bioconcentration Factors
1.413
IGC50
5.041
LC50FM
LC50DM
3.24
NR-AR
0.012
NR-AR-LBD
0.002
NR-AhR
0.008
NR-Aromatase
0.346
NR-ER
0.326
NR-ER-LBD
0.028
NR-PPAR-gamma
0.136
SR-ARE
0.226
SR-ATAD5
0.004
SR-HSE
0.814
SR-MMP
0.416
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14387
Mastitis
1.0035566106e-02
TCMD09428
Generalized seizures
1.0703132514e-02
TCMD03353
Brugada Syndrome (disorder)
1.0806964761e-03
TCMD23649
Undifferentiated carcinoma
1.0945776681e-03
TCMD03354
Brugada Syndrome 1
1.3388432383e-04
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