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Basic Information
Structure
ID
TCMI25024
Ingredient name
Heptafluorobutyric acid
Formula
C4HF7O2
PubChem CID
9777
InChIKey
YPJUNDFVDDCYIH-UHFFFAOYSA-N
IUPAC name
2,2,3,3,4,4,4-heptafluorobutanoic acid
Canonical SMILES
C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
Isomeric SMILES
C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
214.039
Volume
135.157
Density
1.583
nHA
2
nHD
1
nRot
3
nRing
0
MaxRing
0
nHet
9
Eye Irritation
0.932
fChar
0
nRig
1
Flexibility
3
Stereo Centers
0
TPSA
37.3
logS
-3.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
214.039
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.712
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.003
H-HT
0.226
DILI
0.301
AMES
0.02
Rat Oral Acute Toxicity
0.399
FDAMDD
0.017
Skin Sensitization
0.736
Carcinogencity
0.615
Eye Corrosion
0.998
Eye Irritation
0.932
Respiratory Toxicity
0.95
Bioconcentration Factors
0.647
IGC50
2.995
LC50FM
LC50DM
5.315
NR-AR
0.529
NR-AR-LBD
0.004
NR-AhR
0.012
NR-Aromatase
0.01
NR-ER
0.182
NR-ER-LBD
0.011
NR-PPAR-gamma
0.009
SR-ARE
0.088
SR-ATAD5
0.008
SR-HSE
0.032
SR-MMP
0.012
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14181
Malignant neoplasm of pancreas
1.0132896031e-05
TCMD11567
IgE-mediated food allergy
1.0176865797e-02
TCMD13144
Leprosy, Lepromatous
1.0176865797e-02
TCMD02256
Autism
1.0191635572e-02
TCMD16652
Neurogenic Urinary Bladder
1.0191635572e-02
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