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Basic Information
Structure
ID
TCMI16960
Ingredient name
Angustidine
Formula
C19H15N3O
PubChem CID
3084770
InChIKey
JCBVEVKMVDYNPQ-UHFFFAOYSA-N
IUPAC name
18-methyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
Canonical SMILES
CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
Isomeric SMILES
CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
301.3
Volume
312.45
Density
0.964
nHA
4
nHD
1
nRot
0
nRing
5
MaxRing
21
nHet
4
Eye Irritation
0.104
fChar
0
nRig
26
Flexibility
0
Stereo Centers
0
TPSA
50.68
logS
-5.0
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)
301.3
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.541
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.384
H-HT
0.928
DILI
0.48
AMES
0.927
Rat Oral Acute Toxicity
0.188
FDAMDD
0.932
Skin Sensitization
0.435
Carcinogencity
0.844
Eye Corrosion
0.003
Eye Irritation
0.104
Respiratory Toxicity
0.964
Bioconcentration Factors
1.469
IGC50
4.259
LC50FM
LC50DM
5.603
NR-AR
0.056
NR-AR-LBD
0.006
NR-AhR
0.949
NR-Aromatase
0.894
NR-ER
0.284
NR-ER-LBD
0.062
NR-PPAR-gamma
0.014
SR-ARE
0.538
SR-ATAD5
0.827
SR-HSE
0.804
SR-MMP
0.539
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00843
Adult Burkitt Lymphoma
5.0248077950e-04
TCMD04391
Childhood Burkitt Lymphoma
5.0701271972e-04
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