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Basic Information
Basic Information
Structure Compound Image
ID TCMI35639
Ingredient name Pyrrolo[2,1-b]quinazolin-9(1H)-one, 3-[2-(dimethylamino)phenyl]-2,3-dihydro-
Formula C19H19N3O
PubChem CID 627712
InChIKey ADHMTMIOMYKZHH-UHFFFAOYSA-N
IUPAC name 3-[2-(dimethylamino)phenyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Canonical SMILES CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3=O
Isomeric SMILES CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 305.4 Volume 323.643 Density 0.943
nHA 4 nHD 0 nRot 2
nRing 4 MaxRing 13 nHet 4
Eye Irritation 0.138 fChar 0 nRig 22
Flexibility 0.091 Stereo Centers 1 TPSA 38.13
logS -3.0 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) 305.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.73
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.114 H-HT 0.535 DILI 0.794
AMES 0.967 Rat Oral Acute Toxicity 0.435 FDAMDD 0.902
Skin Sensitization 0.13 Carcinogencity 0.941 Eye Corrosion 0.003
Eye Irritation 0.138 Respiratory Toxicity 0.9 Bioconcentration Factors 2.424
IGC50 4.627 LC50FM LC50DM 6.236
NR-AR 0.136 NR-AR-LBD 0.147 NR-AhR 0.768
NR-Aromatase 0.499 NR-ER 0.607 NR-ER-LBD 0.474
NR-PPAR-gamma 0.017 SR-ARE 0.228 SR-ATAD5 0.292
SR-HSE 0.05 SR-MMP 0.445
Basic Information
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