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Basic Information
Structure
ID
TCMI27608
Ingredient name
Azuleno[6,5-b]furan, 3,5,8-trimethyl-
Formula
C15H14O
PubChem CID
656393
InChIKey
LMVGRKPOXLBIFQ-UHFFFAOYSA-N
IUPAC name
1,5,8-trimethylazuleno[6,5-b]furan
Canonical SMILES
CC1=C2C=C3C(=COC3=CC(=C2C=C1)C)C
Isomeric SMILES
CC1=C2C=C3C(=COC3=CC(=C2C=C1)C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
210.27
Volume
235.298
Density
0.893
nHA
1
nHD
0
nRot
0
nRing
3
MaxRing
13
nHet
1
Eye Irritation
0.976
fChar
0
nRig
15
Flexibility
0
Stereo Centers
0
TPSA
13.14
logS
-6.0
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)
210.27
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.533
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.059
H-HT
0.147
DILI
0.836
AMES
0.373
Rat Oral Acute Toxicity
0.206
FDAMDD
0.803
Skin Sensitization
0.072
Carcinogencity
0.671
Eye Corrosion
0.02
Eye Irritation
0.976
Respiratory Toxicity
0.035
Bioconcentration Factors
3.373
IGC50
4.617
LC50FM
LC50DM
6.55
NR-AR
0.413
NR-AR-LBD
0.056
NR-AhR
0.843
NR-Aromatase
0.077
NR-ER
0.553
NR-ER-LBD
0.357
NR-PPAR-gamma
0.005
SR-ARE
0.528
SR-ATAD5
0.806
SR-HSE
0.18
SR-MMP
0.555
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13393
Lipoatrophic Diabetes Mellitus
7.7049518973e-04
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