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Basic Information
Structure
ID
TCMI28970
Ingredient name
Mifepristone
Formula
C29H35NO2
PubChem CID
55245
InChIKey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
IUPAC name
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O
Isomeric SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
429.27
Volume
474.843
Density
0.904
nHA
3
nHD
1
nRot
2
nRing
5
MaxRing
17
nHet
3
Eye Irritation
0.016
fChar
0
nRig
28
Flexibility
0.071
Stereo Centers
5
TPSA
40.54
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)
429.27
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
6.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.64
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.938
H-HT
0.549
DILI
0.094
AMES
0.031
Rat Oral Acute Toxicity
0.952
FDAMDD
0.975
Skin Sensitization
0.931
Carcinogencity
0.934
Eye Corrosion
0.004
Eye Irritation
0.016
Respiratory Toxicity
0.951
Bioconcentration Factors
1.528
IGC50
4.345
LC50FM
LC50DM
5.99
NR-AR
0.997
NR-AR-LBD
0.994
NR-AhR
0.046
NR-Aromatase
0.898
NR-ER
0.984
NR-ER-LBD
0.912
NR-PPAR-gamma
0.113
SR-ARE
0.959
SR-ATAD5
0.322
SR-HSE
0.038
SR-MMP
0.943
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01203
Alloimmunisation
1.0512541340e-04
TCMD21679
Sleep-Disordered Breathing
1.0512541340e-04
TCMD05782
Conventional (Clear Cell) Renal Cell Carcinoma
1.0652633975e-02
TCMD13474
Liver carcinoma
1.0780544480e-03
TCMD01822
Apparent mineralocorticoid excess
1.0839963009e-04
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