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[ CAS No. 1256824-06-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1256824-06-2
Chemical Structure| 1256824-06-2
Chemical Structure| 1256824-06-2
Structure of 1256824-06-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1256824-06-2 ]

CAS No. :1256824-06-2 MDL No. :MFCD18258885
Formula : C8H4BrF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ANLSLNIHKSZKLF-UHFFFAOYSA-N
M.W : 265.03 Pubchem ID :71721072
Synonyms :

Calculated chemistry of [ 1256824-06-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.8
TPSA : 28.68 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 4.5
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0513 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.187 mg/ml ; 0.000704 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00592 mg/ml ; 0.0000223 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.9

Safety of [ 1256824-06-2 ]

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