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Basic Information
Basic Information
Structure Compound Image
ID TCMI28406
Ingredient name Medroxyprogesterone
Formula C24H34O4
PubChem CID 10631
InChIKey FRQMUZJSZHZSGN-HBNHAYAOSA-N
IUPAC name (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
Isomeric SMILES C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 386.25 Volume 373.304 Density 0.922
nHA 3 nHD 1 nRot 1
nRing 4 MaxRing 17 nHet 3
Eye Irritation 0.056 fChar 0 nRig 22
Flexibility 0.045 Stereo Centers 7 TPSA 54.37
logS -5.0 logP logD 4.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 386.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.779
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.033 H-HT 0.474 DILI 0.379
AMES 0.012 Rat Oral Acute Toxicity 0.763 FDAMDD 0.835
Skin Sensitization 0.899 Carcinogencity 0.882 Eye Corrosion 0.057
Eye Irritation 0.056 Respiratory Toxicity 0.98 Bioconcentration Factors 0.495
IGC50 3.129 LC50FM LC50DM 3.49
NR-AR 0.995 NR-AR-LBD 0.987 NR-AhR 0.006
NR-Aromatase 0.889 NR-ER 0.849 NR-ER-LBD 0.117
NR-PPAR-gamma 0.002 SR-ARE 0.795 SR-ATAD5 0.034
SR-HSE 0.185 SR-MMP 0.461
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08405 Failure to Thrive 1.0024186497e-05
TCMD00735 Adenoviridae Infections 1.0089399351e-03
TCMD00772 Adrenal Cortex Neoplasms 1.0107764335e-02
TCMD11183 Hypervitaminosis a 1.0146536303e-02
TCMD02732 Benign Prostatic Hyperplasia 1.0188274434e-03
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