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Basic Information
Structure
ID
TCMI05721
Ingredient name
3-Methoxy-5-nonadecylphenol
Formula
C26H46O2
PubChem CID
15071190
InChIKey
HDBBJFCAMCORCA-UHFFFAOYSA-N
IUPAC name
3-methoxy-5-nonadecylphenol
Canonical SMILES
CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O
Isomeric SMILES
CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
390.6
Volume
459.367
Density
0.85
nHA
2
nHD
1
nRot
19
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.927
fChar
0
nRig
6
Flexibility
3.167
Stereo Centers
0
TPSA
29.46
logS
-7.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
390.6
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
10.0
No
Number of Rotatable Bonds (NumRotatableBonds)
19
Yes
Quantitative estimation of drug-likeness
:
0.24
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.691
H-HT
0.021
DILI
0.185
AMES
0.014
Rat Oral Acute Toxicity
0.012
FDAMDD
0.469
Skin Sensitization
0.974
Carcinogencity
0.015
Eye Corrosion
0.974
Eye Irritation
0.927
Respiratory Toxicity
0.575
Bioconcentration Factors
1.633
IGC50
6.214
LC50FM
LC50DM
6.33
NR-AR
0.032
NR-AR-LBD
0.003
NR-AhR
0.063
NR-Aromatase
0.148
NR-ER
0.693
NR-ER-LBD
0.08
NR-PPAR-gamma
0.489
SR-ARE
0.576
SR-ATAD5
0.034
SR-HSE
0.349
SR-MMP
0.889
Related Targets
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ID
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P_value
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1.0014374487e-04
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1.0045979587e-06
TCMD00107
Abnormal Threshold of Rods
1.0060691984e-02
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1.0060691984e-02
TCMD08147
Esophageal dysplasia
1.0060691984e-02
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