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Basic Information
Structure
ID
TCMI04297
Ingredient name
1-dodecanol
Formula
C12H24O
PubChem CID
6443191
InChIKey
CQKHFONAFZDDKV-VAWYXSNFSA-N,LQZZUXJYWNFBMV-UHFFFAOYSA-N
IUPAC name
(E)-dodec-1-en-1-ol
Canonical SMILES
CCCCCCCCCCCCO
Isomeric SMILES
CCCCCCCCCC/C=C/O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
184.32
Volume
224.899
Density
0.828
nHA
1
nHD
1
nRot
10
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.965
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
20.23
logS
-5.0
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)
184.32
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
10
Yes
Quantitative estimation of drug-likeness
:
0.513
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.125
H-HT
0.015
DILI
0.042
AMES
0.007
Rat Oral Acute Toxicity
0.036
FDAMDD
0.013
Skin Sensitization
0.934
Carcinogencity
0.061
Eye Corrosion
0.991
Eye Irritation
0.965
Respiratory Toxicity
0.396
Bioconcentration Factors
2.199
IGC50
5.017
LC50FM
LC50DM
3.96
NR-AR
0.019
NR-AR-LBD
0.002
NR-AhR
0.006
NR-Aromatase
0.052
NR-ER
0.304
NR-ER-LBD
0.019
NR-PPAR-gamma
0.063
SR-ARE
0.081
SR-ATAD5
0.004
SR-HSE
0.549
SR-MMP
0.065
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01177
Allergic Conjunctivitis
1.0039193408e-02
TCMD07668
Enterocolitis, Neutropenic
1.0053208483e-02
TCMD07669
Enterocolitis, Pseudomembranous
1.0083451680e-03
TCMD01634
Anhidrosis
1.0174586158e-02
TCMD05698
Congenital Nonbullous Ichthyosiform Erythroderma
1.0174586158e-02
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