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Basic Information
Structure
ID
TCMI18992
Ingredient name
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
Formula
C18H27NO3
PubChem CID
2548
InChIKey
YKPUWZUDDOIDPM-UHFFFAOYSA-N
IUPAC name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Canonical SMILES
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
305.2
Volume
335.513
Density
0.91
nHA
4
nHD
2
nRot
10
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.082
fChar
0
nRig
8
Flexibility
1.25
Stereo Centers
0
TPSA
58.56
logS
-3.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
305.2
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
10
Yes
Quantitative estimation of drug-likeness
:
0.539
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.035
H-HT
0.119
DILI
0.041
AMES
0.04
Rat Oral Acute Toxicity
0.038
FDAMDD
0.014
Skin Sensitization
0.589
Carcinogencity
0.038
Eye Corrosion
0.005
Eye Irritation
0.082
Respiratory Toxicity
0.032
Bioconcentration Factors
0.767
IGC50
3.879
LC50FM
LC50DM
4.78
NR-AR
0.297
NR-AR-LBD
0.003
NR-AhR
0.073
NR-Aromatase
0.024
NR-ER
0.147
NR-ER-LBD
0.006
NR-PPAR-gamma
0.042
SR-ARE
0.097
SR-ATAD5
0.032
SR-HSE
0.159
SR-MMP
0.212
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10048
Heart Failure, Right-Sided
1.0008887531e-17
TCMD07161
Ductus Arteriosus, Patent
1.0012819686e-07
TCMD06024
cribriform carcinoma
1.0020986551e-13
TCMD01631
Angle Closure Glaucoma
1.0023841412e-05
TCMD23274
Tooth Injuries
1.0032923471e-05
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