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Basic Information
Structure
ID
TCMI20383
Ingredient name
Codamine
Formula
C20H25NO4
PubChem CID
20056510
InChIKey
OKORHWXYDBSYNO-INIZCTEOSA-N
IUPAC name
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC
Isomeric SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
343.4
Volume
359.146
Density
0.956
nHA
5
nHD
1
nRot
5
nRing
3
MaxRing
10
nHet
5
Eye Irritation
0.012
fChar
0
nRig
17
Flexibility
0.294
Stereo Centers
1
TPSA
51.16
logS
-3.0
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)
343.4
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.904
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.475
H-HT
0.208
DILI
0.715
AMES
0.087
Rat Oral Acute Toxicity
0.669
FDAMDD
0.95
Skin Sensitization
0.742
Carcinogencity
0.072
Eye Corrosion
0.003
Eye Irritation
0.012
Respiratory Toxicity
0.927
Bioconcentration Factors
1.938
IGC50
4.696
LC50FM
LC50DM
6.695
NR-AR
0.319
NR-AR-LBD
0.009
NR-AhR
0.389
NR-Aromatase
0.057
NR-ER
0.095
NR-ER-LBD
0.011
NR-PPAR-gamma
0.004
SR-ARE
0.366
SR-ATAD5
0.026
SR-HSE
0.006
SR-MMP
0.25
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15355
Moderate obesity
9.9933886610e-05
TCMD22097
Spinocerebellar Degenerations
9.9954171708e-06
TCMD02701
Benign Neoplasm
9.9968735438e-03
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