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Basic Information
Structure
ID
TCMI17136
Ingredient name
L-Apiose
Formula
C5H10O5
PubChem CID
12306753
InChIKey
ASNHGEVAWNWCRQ-LJJLCWGRSA-N
IUPAC name
(3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol
Canonical SMILES
C1C(C(C(O1)O)O)(CO)O
Isomeric SMILES
C1[C@@]([C@H](C(O1)O)O)(CO)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
150.13
Volume
130.431
Density
1.15
nHA
5
nHD
4
nRot
1
nRing
1
MaxRing
5
nHet
5
Eye Irritation
0.478
fChar
0
nRig
5
Flexibility
0.2
Stereo Centers
3
TPSA
90.15
logS
0.0
logP
logD
-2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
150.13
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
-2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.329
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.045
H-HT
0.1
DILI
0.104
AMES
0.465
Rat Oral Acute Toxicity
0.033
FDAMDD
0.006
Skin Sensitization
0.253
Carcinogencity
0.026
Eye Corrosion
0.004
Eye Irritation
0.478
Respiratory Toxicity
0.032
Bioconcentration Factors
0.165
IGC50
1.005
LC50FM
LC50DM
2.642
NR-AR
0.128
NR-AR-LBD
0.021
NR-AhR
0.007
NR-Aromatase
0.026
NR-ER
0.109
NR-ER-LBD
0.009
NR-PPAR-gamma
0.003
SR-ARE
0.058
SR-ATAD5
0.022
SR-HSE
0.008
SR-MMP
0.006
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD16015
Myopia
1.2020556268e-02
TCMD07427
Ehlers-Danlos syndrome type 6
1.2367870042e-05
TCMD18846
Plasma cell dyscrasia
1.2614764171e-03
TCMD05756
Connective Tissue Diseases
1.2625981746e-03
TCMD20467
Respiratory Failure
1.2817830290e-02
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