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Basic Information
Structure
ID
TCMI17659
Ingredient name
Austrobailignan 5
Formula
C20H22O4
PubChem CID
185825
InChIKey
QEFJURUMSHPMTC-ZIAGYGMSSA-N
IUPAC name
5-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole
Isomeric SMILES
C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC4=C(C=C3)OCO4
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
326.4
Volume
322.296
Density
0.968
nHA
4
nHD
0
nRot
5
nRing
4
MaxRing
9
nHet
4
Eye Irritation
0.228
fChar
0
nRig
20
Flexibility
0.25
Stereo Centers
1
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)
326.4
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.837
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.205
H-HT
0.13
DILI
0.756
AMES
0.11
Rat Oral Acute Toxicity
0.008
FDAMDD
0.769
Skin Sensitization
0.891
Carcinogencity
0.904
Eye Corrosion
0.009
Eye Irritation
0.228
Respiratory Toxicity
0.428
Bioconcentration Factors
2.949
IGC50
4.884
LC50FM
LC50DM
6.089
NR-AR
0.194
NR-AR-LBD
0.132
NR-AhR
0.936
NR-Aromatase
0.09
NR-ER
0.457
NR-ER-LBD
0.007
NR-PPAR-gamma
0.001
SR-ARE
0.143
SR-ATAD5
0.878
SR-HSE
0.253
SR-MMP
0.456
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04320
Chemically-Induced Disorders
1.0002094198e-03
TCMD19360
Premenstrual Dysphoric Disorder
1.0024844254e-06
TCMD22915
Tension Headache
1.0024844254e-06
TCMD03417
Cadmium poisoning
1.0035744068e-03
TCMD07573
Endocarditis
1.0035744068e-03
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