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Basic Information
Basic Information
Structure Compound Image
ID TCMI36249
Ingredient name 3-[[(2R,3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one
Formula C16H19N3O3
PubChem CID 10968628
InChIKey YLYLCQRQSRDSQR-OFQRWUPVSA-N
IUPAC name 3-[[(2R,3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one
Canonical SMILES C1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1
Isomeric SMILES C1C[C@H]2[C@H](C[C@@](O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 301.34 Volume 297.245 Density 1.013
nHA 6 nHD 2 nRot 2
nRing 4 MaxRing 10 nHet 6
Eye Irritation 0.076 fChar 0 nRig 22
Flexibility 0.091 Stereo Centers 3 TPSA 76.38
logS -1.0 logP logD 1.0
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) 301.34 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.851
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.075 H-HT 0.823 DILI 0.281
AMES 0.447 Rat Oral Acute Toxicity 0.421 FDAMDD 0.761
Skin Sensitization 0.918 Carcinogencity 0.927 Eye Corrosion 0.008
Eye Irritation 0.076 Respiratory Toxicity 0.949 Bioconcentration Factors 0.44
IGC50 2.3 LC50FM LC50DM 3.638
NR-AR 0.004 NR-AR-LBD 0.046 NR-AhR 0.853
NR-Aromatase 0.922 NR-ER 0.137 NR-ER-LBD 0.003
NR-PPAR-gamma 0.006 SR-ARE 0.398 SR-ATAD5 0.902
SR-HSE 0.15 SR-MMP 0.177
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19390 Primary biliary cirrhosis 1.0025336803e-02
TCMD01386 Amyloidosis 1.0058951326e-02
TCMD04795 Chronic left-sided ulcerative colitis 1.0067592158e-06
TCMD08237 Exfoliation Syndrome 1.0092619676e-02
TCMD09562 Glaucoma, Open-Angle 1.0343118430e-03
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