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Basic Information
Structure
ID
TCMI23320
Ingredient name
(3aR,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Formula
C15H20O2
PubChem CID
6326704
InChIKey
PXOYOCNNSUAQNS-UHFFFAOYSA-N
IUPAC name
5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Canonical SMILES
CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
Isomeric SMILES
CC1CCCC2(C)CC3OC(=O)C(=C)C3C=C12
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
232.323
Volume
251.998
Density
0.921
nHA
2
nHD
0
nRot
0
nRing
3
MaxRing
13
nHet
2
Eye Irritation
0.051
fChar
0
nRig
17
Flexibility
0
Stereo Centers
4
TPSA
26.3
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
232.323
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
:
0.364
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.001
H-HT
0.084
DILI
0.323
AMES
0.139
Rat Oral Acute Toxicity
0.665
FDAMDD
0.586
Skin Sensitization
0.088
Carcinogencity
0.713
Eye Corrosion
0.005
Eye Irritation
0.051
Respiratory Toxicity
0.963
Bioconcentration Factors
1.365
IGC50
4.534
LC50FM
LC50DM
5.36
NR-AR
0.068
NR-AR-LBD
0.653
NR-AhR
0.027
NR-Aromatase
0.791
NR-ER
0.073
NR-ER-LBD
0.728
NR-PPAR-gamma
0.934
SR-ARE
0.931
SR-ATAD5
0.248
SR-HSE
0.948
SR-MMP
0.884
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22653
Suppuration
1.0008054193e-04
TCMD14070
Malignant Hyperthermia
1.0019248841e-08
TCMD22854
Tardive Dyskinesia
1.0021565648e-05
TCMD00799
Adrenocortical Adenoma
1.0023400687e-06
TCMD06215
Cytomegalovirus Infections
1.0048110445e-08
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