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[ CAS No. 785777-89-1 ]

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3d Animation Molecule Structure of 785777-89-1
Chemical Structure| 785777-89-1
Chemical Structure| 785777-89-1
Structure of 785777-89-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 785777-89-1 ]

CAS No. :785777-89-1 MDL No. :MFCD10574962
Formula : C5H2BrF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AGUIEFSLABIYOT-UHFFFAOYSA-N
M.W :226.98 g/mol Pubchem ID :11264639
Synonyms :

Calculated chemistry of [ 785777-89-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.73
TPSA : 25.78 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.261 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.08 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0908 mg/ml ; 0.0004 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 785777-89-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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