Home Cart 0 Sign in  
X

[ CAS No. 179558-82-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 179558-82-8
Chemical Structure| 179558-82-8
Chemical Structure| 179558-82-8
Structure of 179558-82-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 179558-82-8 ]

Related Doc. of [ 179558-82-8 ]

Alternatived Products of [ 179558-82-8 ]

Product Details of [ 179558-82-8 ]

CAS No. :179558-82-8 MDL No. :MFCD11519035
Formula : C5H2F2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VGMUUROJPIKOIB-UHFFFAOYSA-N
M.W : 160.08 Pubchem ID :45090713
Synonyms :

Calculated chemistry of [ 179558-82-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.98
TPSA : 58.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.84 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.43 mg/ml ; 0.00891 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.78 mg/ml ; 0.0111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 179558-82-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 179558-82-8 ]

Fluorinated Building Blocks

Chemical Structure| 1480-87-1

[ 1480-87-1 ]

2-Fluoro-3-nitropyridine

Similarity: 0.89

Chemical Structure| 19346-45-3

[ 19346-45-3 ]

2-Fluoro-6-methyl-3-nitropyridine

Similarity: 0.85

Chemical Structure| 19346-43-1

[ 19346-43-1 ]

2-Fluoro-3-nitro-4-picoline

Similarity: 0.82

Chemical Structure| 19346-44-2

[ 19346-44-2 ]

2-Fluoro-3-nitro-5-methylpyridine

Similarity: 0.81

Chemical Structure| 60186-16-5

[ 60186-16-5 ]

5-Chloro-2-fluoro-3-nitropyridine

Similarity: 0.78

Nitroes

Chemical Structure| 1480-87-1

[ 1480-87-1 ]

2-Fluoro-3-nitropyridine

Similarity: 0.89

Chemical Structure| 19346-45-3

[ 19346-45-3 ]

2-Fluoro-6-methyl-3-nitropyridine

Similarity: 0.85

Chemical Structure| 19346-43-1

[ 19346-43-1 ]

2-Fluoro-3-nitro-4-picoline

Similarity: 0.82

Chemical Structure| 19346-44-2

[ 19346-44-2 ]

2-Fluoro-3-nitro-5-methylpyridine

Similarity: 0.81

Chemical Structure| 60186-16-5

[ 60186-16-5 ]

5-Chloro-2-fluoro-3-nitropyridine

Similarity: 0.78

Related Parent Nucleus of
[ 179558-82-8 ]

Pyridines

Chemical Structure| 1480-87-1

[ 1480-87-1 ]

2-Fluoro-3-nitropyridine

Similarity: 0.89

Chemical Structure| 19346-45-3

[ 19346-45-3 ]

2-Fluoro-6-methyl-3-nitropyridine

Similarity: 0.85

Chemical Structure| 19346-43-1

[ 19346-43-1 ]

2-Fluoro-3-nitro-4-picoline

Similarity: 0.82

Chemical Structure| 19346-44-2

[ 19346-44-2 ]

2-Fluoro-3-nitro-5-methylpyridine

Similarity: 0.81

Chemical Structure| 60186-16-5

[ 60186-16-5 ]

5-Chloro-2-fluoro-3-nitropyridine

Similarity: 0.78