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[ CAS No. 2828438-98-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2828438-98-6
Chemical Structure| 2828438-98-6
Chemical Structure| 2828438-98-6
Structure of 2828438-98-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2828438-98-6 ]

CAS No. :2828438-98-6 MDL No. :
Formula : C10H6BrF2N Boiling Point : -
Linear Structure Formula :- InChI Key :RUZJVLGJGGXUIK-UHFFFAOYSA-N
M.W : 258.06 Pubchem ID :163321701
Synonyms :

Calculated chemistry of [ 2828438-98-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.51
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.39
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0201 mg/ml ; 0.0000781 mol/l
Class : Moderately soluble
Log S (Ali) : -3.45
Solubility : 0.0908 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.16
Solubility : 0.00177 mg/ml ; 0.00000687 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.6

Safety of [ 2828438-98-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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