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Basic Information
Structure
ID
TCMI22157
Ingredient name
Dimethisterone
Formula
C23H32O2
PubChem CID
6607
InChIKey
LVHOURKCKUYIGK-RGUJTQARSA-N
IUPAC name
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES
CC#CC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C)C)O
Isomeric SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
340.507
Volume
379.173
Density
0.897
nHA
2
nHD
1
nRot
0
nRing
4
MaxRing
17
nHet
2
Eye Irritation
0.212
fChar
0
nRig
22
Flexibility
0
Stereo Centers
7
TPSA
37.3
logS
-5.0
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)
340.507
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.658
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.14
H-HT
0.676
DILI
0.386
AMES
0.008
Rat Oral Acute Toxicity
0.815
FDAMDD
0.941
Skin Sensitization
0.927
Carcinogencity
0.941
Eye Corrosion
0.134
Eye Irritation
0.212
Respiratory Toxicity
0.982
Bioconcentration Factors
1.132
IGC50
3.266
LC50FM
LC50DM
4.45
NR-AR
0.998
NR-AR-LBD
0.99
NR-AhR
0.002
NR-Aromatase
0.856
NR-ER
0.986
NR-ER-LBD
0.972
NR-PPAR-gamma
0.009
SR-ARE
0.935
SR-ATAD5
0.06
SR-HSE
0.047
SR-MMP
0.897
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22436
Stomach Diseases
1.0009580732e-07
TCMD03323
Bronchitis
1.0014944451e-06
TCMD23546
Tumor Lysis Syndrome
1.0032081065e-07
TCMD11183
Hypervitaminosis a
1.0076124310e-12
TCMD22917
Tension-Type Headache
1.0086516039e-06
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