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Basic Information
Basic Information
Structure Compound Image
ID TCMI34291
Ingredient name swertish
Formula C19H19N3O3
PubChem CID 1859726
InChIKey FPHROAFWTSJVSO-UHFFFAOYSA-N
IUPAC name (4S)-2-amino-6-hydroxy-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
Isomeric SMILES CC1=CC2=C([C@H](C(=C(O2)N)C#N)C3=CC=C(C=C3)C(C)C)C(=O)N1O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 337.4 Volume 404.357 Density 1.069
nHA 10 nHD 6 nRot 3
nRing 4 MaxRing 10 nHet 10
Eye Irritation 0.01 fChar 0 nRig 24
Flexibility 0.125 Stereo Centers 5 TPSA 170.05
logS -4.0 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) 337.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.339
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.099 DILI 0.892
AMES 0.717 Rat Oral Acute Toxicity 0.047 FDAMDD 0.014
Skin Sensitization 0.054 Carcinogencity 0.056 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.067 Bioconcentration Factors 0.885
IGC50 4.164 LC50FM LC50DM 6.014
NR-AR 0.094 NR-AR-LBD 0.273 NR-AhR 0.898
NR-Aromatase 0.892 NR-ER 0.316 NR-ER-LBD 0.073
NR-PPAR-gamma 0.949 SR-ARE 0.725 SR-ATAD5 0.744
SR-HSE 0.685 SR-MMP 0.862
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13833 Lymphoma, T-Cell, Cutaneous 1.0518010668e-02
TCMD01655 ANOPHTHALMIA AND PULMONARY HYPOPLASIA 1.2173882744e-02
TCMD23490 Triple-Negative Breast Carcinoma 1.5537901587e-02
TCMD13351 Limb ischemia 2.4435221949e-04
TCMD17974 Pancreatitis, chronic 2.4990662079e-02
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