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Basic Information
Structure
ID
TCMI03632
Ingredient name
1,3-Bis(3-phenoxyphenoxy)benzene
Formula
C30H22O4
PubChem CID
75565
InChIKey
KOKDSALTQSQPDH-UHFFFAOYSA-N
IUPAC name
1,3-bis(3-phenoxyphenoxy)benzene
Canonical SMILES
C1=CC=C(C=C1)OC2=CC(=CC=C2)OC3=CC(=CC=C3)OC4=CC=CC(=C4)OC5=CC=CC=C5
Isomeric SMILES
C1=CC=C(C=C1)OC2=CC(=CC=C2)OC3=CC(=CC=C3)OC4=CC=CC(=C4)OC5=CC=CC=C5
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
446.5
Volume
480.268
Density
0.929
nHA
4
nHD
0
nRot
8
nRing
5
MaxRing
6
nHet
4
Eye Irritation
0.967
fChar
0
nRig
30
Flexibility
0.267
Stereo Centers
0
TPSA
36.92
logS
-7.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
446.5
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
8
Yes
Quantitative estimation of drug-likeness
:
0.238
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.488
H-HT
0.036
DILI
0.379
AMES
0.749
Rat Oral Acute Toxicity
0.013
FDAMDD
0.949
Skin Sensitization
0.969
Carcinogencity
0.758
Eye Corrosion
0.003
Eye Irritation
0.967
Respiratory Toxicity
0.082
Bioconcentration Factors
2.649
IGC50
5.871
LC50FM
LC50DM
6.563
NR-AR
0.121
NR-AR-LBD
0.096
NR-AhR
0.698
NR-Aromatase
0.427
NR-ER
0.883
NR-ER-LBD
0.019
NR-PPAR-gamma
0.006
SR-ARE
0.827
SR-ATAD5
0.475
SR-HSE
0.004
SR-MMP
0.915
Related Targets
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Related Diseases
ID
Disease
P_value
TCMD19335
Premature aging syndrome
1.5273154247e-02
TCMD19606
Prostate carcinoma
1.5840876573e-02
TCMD05893
Coronary heart disease
1.5945372801e-02
TCMD07855
Epilepsy, Idiopathic Generalized
1.5985638200e-03
TCMD11835
Inclusion Body Myositis (disorder)
1.6146101464e-02
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