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Basic Information
Basic Information
Structure Compound Image
ID TCMI28407
Ingredient name Medroxyprogesterone acetate
Formula C24H34O4
PubChem CID 6279
InChIKey PSGAAPLEWMOORI-PEINSRQWSA-N
IUPAC name [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Canonical SMILES CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)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)OC(=O)C)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 414.049 Density 0.933
nHA 4 nHD 0 nRot 3
nRing 4 MaxRing 17 nHet 4
Eye Irritation 0.04 fChar 0 nRig 23
Flexibility 0.13 Stereo Centers 7 TPSA 60.44
logS -5.0 logP logD 3.0
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) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.648
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.064 H-HT 0.175 DILI 0.782
AMES 0.022 Rat Oral Acute Toxicity 0.12 FDAMDD 0.764
Skin Sensitization 0.923 Carcinogencity 0.82 Eye Corrosion 0.025
Eye Irritation 0.04 Respiratory Toxicity 0.977 Bioconcentration Factors 0.495
IGC50 3.774 LC50FM LC50DM 3.636
NR-AR 0.994 NR-AR-LBD 0.984 NR-AhR 0.007
NR-Aromatase 0.842 NR-ER 0.896 NR-ER-LBD 0.621
NR-PPAR-gamma 0.004 SR-ARE 0.905 SR-ATAD5 0.071
SR-HSE 0.572 SR-MMP 0.727
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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