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Basic Information
Structure
ID
TCMI07816
Ingredient name
2-Hexadecanol
Formula
C16H34O
PubChem CID
85779
InChIKey
FVDRFBGMOWJEOR-UHFFFAOYSA-N
IUPAC name
hexadecan-2-ol
Canonical SMILES
CCCCCCCCCCCCCCC(C)O
Isomeric SMILES
CCCCCCCCCCCCCCC(C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
242.26
Volume
294.082
Density
0.824
nHA
1
nHD
1
nRot
13
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.959
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
1
TPSA
20.23
logS
-6.0
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)
242.26
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
6.0
No
Number of Rotatable Bonds (NumRotatableBonds)
13
Yes
Quantitative estimation of drug-likeness
:
0.425
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.153
H-HT
0.013
DILI
0.053
AMES
0.008
Rat Oral Acute Toxicity
0.016
FDAMDD
0.014
Skin Sensitization
0.932
Carcinogencity
0.039
Eye Corrosion
0.974
Eye Irritation
0.959
Respiratory Toxicity
0.553
Bioconcentration Factors
2.405
IGC50
5.355
LC50FM
LC50DM
4.855
NR-AR
0.056
NR-AR-LBD
0.002
NR-AhR
0.002
NR-Aromatase
0.026
NR-ER
0.358
NR-ER-LBD
0.015
NR-PPAR-gamma
0.315
SR-ARE
0.055
SR-ATAD5
0.002
SR-HSE
0.16
SR-MMP
0.097
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01204
Aloof
1.0013921558e-02
TCMD02366
Autoinflammatory disease
1.0013921558e-02
TCMD04902
Chronic small plaque psoriasis
1.0013921558e-02
TCMD06205
Cytogenetically normal acute myeloid leukemia
1.0013921558e-02
TCMD00680
Adenoid Cystic Carcinoma
1.0103843123e-02
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