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Basic Information
Structure
ID
TCMI15542
Ingredient name
9-Borabicyclo[3.3.1]nonane, 9-[(4-methoxybenzoyl)oxy]-
Formula
C16H21BO3
PubChem CID
584750
InChIKey
GSXQARQIIXCOIU-UHFFFAOYSA-N
IUPAC name
9-borabicyclo[3.3.1]nonan-9-yl 4-methoxybenzoate
Canonical SMILES
B1(C2CCCC1CCC2)OC(=O)C3=CC=C(C=C3)OC
Isomeric SMILES
B1(C2CCCC1CCC2)OC(=O)C3=CC=C(C=C3)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
272.15
Volume
29648058.771
Density
0
nHA
3
nHD
0
nRot
4
nRing
3
MaxRing
8
nHet
4
Eye Irritation
0.978
fChar
0
nRig
17
Flexibility
0.235
Stereo Centers
0
TPSA
35.53
logS
-5.0
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)
272.15
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.781
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.022
H-HT
0.925
DILI
0.949
AMES
0.005
Rat Oral Acute Toxicity
0.005
FDAMDD
0.545
Skin Sensitization
0.939
Carcinogencity
0.917
Eye Corrosion
0.041
Eye Irritation
0.978
Respiratory Toxicity
0.105
Bioconcentration Factors
1.552
IGC50
4.599
LC50FM
LC50DM
5.265
NR-AR
0.01
NR-AR-LBD
0.774
NR-AhR
0.013
NR-Aromatase
0.203
NR-ER
0.556
NR-ER-LBD
0.343
NR-PPAR-gamma
0.94
SR-ARE
0.463
SR-ATAD5
0.73
SR-HSE
0.969
SR-MMP
0.627
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19866
Pulmonary Eosinophilia
1.0108406825e-03
TCMD01768
Aortic Dissection
1.0132744711e-02
TCMD04186
Cerebral Ventriculitis
1.0146721262e-02
TCMD02141
Atrial septal defect 2
1.0394455322e-02
TCMD03083
Borderline Personality Disorder
1.0433679480e-03
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