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Basic Information
Structure
ID
TCMI06458
Ingredient name
1H-Benzotriazole
Formula
C6H5N3
PubChem CID
7220
InChIKey
QRUDEWIWKLJBPS-UHFFFAOYSA-N
IUPAC name
2H-benzotriazole
Canonical SMILES
C1=CC2=NNN=C2C=C1
Isomeric SMILES
C1=CC2=NNN=C2C=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
119.12
Volume
117.664
Density
1.012
nHA
3
nHD
1
nRot
0
nRing
2
MaxRing
9
nHet
3
Eye Irritation
0.993
fChar
0
nRig
10
Flexibility
0
Stereo Centers
0
TPSA
41.57
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
119.12
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.561
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.018
H-HT
0.079
DILI
0.967
AMES
0.211
Rat Oral Acute Toxicity
0.044
FDAMDD
0.035
Skin Sensitization
0.285
Carcinogencity
0.022
Eye Corrosion
0.005
Eye Irritation
0.993
Respiratory Toxicity
0.86
Bioconcentration Factors
0.636
IGC50
2.397
LC50FM
LC50DM
4.163
NR-AR
0.008
NR-AR-LBD
0.022
NR-AhR
0.016
NR-Aromatase
0.008
NR-ER
0.185
NR-ER-LBD
0.018
NR-PPAR-gamma
0.014
SR-ARE
0.035
SR-ATAD5
0.007
SR-HSE
0.012
SR-MMP
0.015
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17974
Pancreatitis, chronic
1.0014184685e-02
TCMD23217
Tics
1.0031019230e-02
TCMD05761
Conotruncal cardiac defects
1.0055943875e-02
TCMD07587
Endocrine Gland Neoplasms
1.0083605493e-02
TCMD10429
Hereditary Mixed Polyposis Syndrome
1.0138744469e-02
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