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Basic Information
Structure
ID
TCMI30050
Ingredient name
(6R,8S)-nonacosane-6,8-diol
Formula
C29H60O2
PubChem CID
10478459
InChIKey
DAGYDJHSDMRWJX-WDYNHAJCSA-N
IUPAC name
(6R,8S)-nonacosane-6,8-diol
Canonical SMILES
CCCCCC(CC(CCC)O)O
Isomeric SMILES
CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCCC)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
440.8
Volume
216.393
Density
0.87
nHA
2
nHD
2
nRot
8
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.992
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
2
TPSA
40.46
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)
440.8
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
8
Yes
Quantitative estimation of drug-likeness
:
0.574
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.084
H-HT
0.102
DILI
0.021
AMES
0.008
Rat Oral Acute Toxicity
0.019
FDAMDD
0.934
Skin Sensitization
0.926
Carcinogencity
0.119
Eye Corrosion
0.989
Eye Irritation
0.992
Respiratory Toxicity
0.611
Bioconcentration Factors
0.686
IGC50
3.709
LC50FM
LC50DM
3.873
NR-AR
0.662
NR-AR-LBD
0.003
NR-AhR
0.004
NR-Aromatase
0.006
NR-ER
0.133
NR-ER-LBD
0.008
NR-PPAR-gamma
0.236
SR-ARE
0.06
SR-ATAD5
0.004
SR-HSE
0.055
SR-MMP
0.209
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08084
Erythema Nodosum
1.0016943730e-02
TCMD09291
Gastritis
1.0046326743e-04
TCMD13832
Lymphoma, T-Cell
1.0050327262e-02
TCMD10728
Hookworm Infections
1.0103882316e-02
TCMD17974
Pancreatitis, chronic
1.0116464619e-03
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