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Basic Information
Structure
ID
TCMI02364
Ingredient name
Dihydroactinidiolide
Formula
C11H16O2
PubChem CID
6432173
InChIKey
IMKHDCBNRDRUEB-LLVKDONJSA-N
IUPAC name
(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
Canonical SMILES
CC1(CCCC2(C1=CC(=O)O2)C)C
Isomeric SMILES
C[C@@]12CCCC(C1=CC(=O)O2)(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
180.12
Volume
194.007
Density
0.928
nHA
2
nHD
0
nRot
0
nRing
2
MaxRing
9
nHet
2
Eye Irritation
0.756
fChar
0
nRig
11
Flexibility
0
Stereo Centers
1
TPSA
26.3
logS
-4.0
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)
180.12
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.535
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.029
H-HT
0.224
DILI
0.144
AMES
0.037
Rat Oral Acute Toxicity
0.209
FDAMDD
0.398
Skin Sensitization
0.487
Carcinogencity
0.562
Eye Corrosion
0.863
Eye Irritation
0.756
Respiratory Toxicity
0.665
Bioconcentration Factors
0.662
IGC50
2.647
LC50FM
LC50DM
4.347
NR-AR
0.619
NR-AR-LBD
0.703
NR-AhR
0.008
NR-Aromatase
0.65
NR-ER
0.13
NR-ER-LBD
0.075
NR-PPAR-gamma
0.866
SR-ARE
0.107
SR-ATAD5
0.255
SR-HSE
0.189
SR-MMP
0.057
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01259
Alstrom Syndrome
1.0136109653e-02
TCMD00312
ACTH Syndrome, Ectopic
1.0248502505e-02
TCMD07229
Dyslexia
1.0427719225e-03
TCMD02795
bilateral breast cancer
1.0474661324e-04
TCMD12399
Invasive Ductal Breast Carcinoma
1.0536411785e-02
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