Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI21809
Ingredient name
(R)-4-Ethyl-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione
Formula
C20H16N2O3
PubChem CID
169724
InChIKey
PEZXVOHRDBYBFR-CYBMUJFWSA-N
IUPAC name
(19S)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Canonical SMILES
CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2
Isomeric SMILES
c12c(cccc1)nc1c(c2)Cn2c1cc1c(c2=O)COC(=O)[C@H]1CC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
332.4
Volume
336.33
Density
0.987
nHA
5
nHD
0
nRot
1
nRing
5
MaxRing
21
nHet
5
Eye Irritation
0.022
fChar
0
nRig
27
Flexibility
0.037
Stereo Centers
1
TPSA
61.19
logS
-6.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
332.4
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.503
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.215
H-HT
0.908
DILI
0.365
AMES
0.916
Rat Oral Acute Toxicity
0.913
FDAMDD
0.969
Skin Sensitization
0.048
Carcinogencity
0.422
Eye Corrosion
0.003
Eye Irritation
0.022
Respiratory Toxicity
0.447
Bioconcentration Factors
2.04
IGC50
5.05
LC50FM
LC50DM
7.181
NR-AR
0.034
NR-AR-LBD
0.444
NR-AhR
0.881
NR-Aromatase
0.862
NR-ER
0.437
NR-ER-LBD
0.618
NR-PPAR-gamma
0.939
SR-ARE
0.684
SR-ATAD5
0.475
SR-HSE
0.636
SR-MMP
0.776
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14292
Mammary Paget's Disease
9.9676827162e-04
TCMD19537
Progressive intrahepatic cholestasis (disorder)
9.9676827162e-04
TCMD20179
Recurrent depressive disorder
9.9676827162e-04
TCMD23610
Tyrosinemias
9.9776726192e-04
TCMD19602
Prostate Cancer, Hereditary, 7
9.9834748898e-05
«
1
…
438
439
440
»
BACK