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
TCMI26257
Ingredient name
Isoquinoline
Formula
C9H7N
PubChem CID
8405
InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N
IUPAC name
isoquinoline
Canonical SMILES
C1=CC=C2C=NC=CC2=C1
Isomeric SMILES
C1=CC=C2C=NC=CC2=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
129.06
Volume
144.922
Density
0.891
nHA
1
nHD
0
nRot
0
nRing
2
MaxRing
10
nHet
1
Eye Irritation
0.991
fChar
0
nRig
11
Flexibility
0
Stereo Centers
0
TPSA
12.89
logS
-1.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
129.06
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.531
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.059
H-HT
0.093
DILI
0.938
AMES
0.149
Rat Oral Acute Toxicity
0.821
FDAMDD
0.096
Skin Sensitization
0.92
Carcinogencity
0.323
Eye Corrosion
0.377
Eye Irritation
0.991
Respiratory Toxicity
0.707
Bioconcentration Factors
1.399
IGC50
3.175
LC50FM
LC50DM
3.628
NR-AR
0.023
NR-AR-LBD
0.003
NR-AhR
0.745
NR-Aromatase
0.803
NR-ER
0.17
NR-ER-LBD
0.019
NR-PPAR-gamma
0.004
SR-ARE
0.054
SR-ATAD5
0.425
SR-HSE
0.676
SR-MMP
0.044
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23721
Ureteral Calculi
1.0019419040e-02
TCMD10728
Hookworm Infections
1.0027829255e-03
TCMD03815
carpal tunnel syndrome
1.0040269645e-02
TCMD08670
Fatty Liver
1.0053676404e-02
TCMD09574
Glioblastoma Multiforme
1.0096078328e-02
«
1
2
3
…
301
»
BACK
