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[ CAS No. 1335055-45-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1335055-45-2
Chemical Structure| 1335055-45-2
Chemical Structure| 1335055-45-2
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Product Details of [ 1335055-45-2 ]

CAS No. :1335055-45-2 MDL No. :MFCD26383574
Formula : C7H7BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :VTUIFMMXLSUUHF-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :57420395
Synonyms :

Calculated chemistry of [ 1335055-45-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.62
TPSA : 55.98 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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 4.38 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 15.9 mg/ml ; 0.0739 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.284 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1335055-45-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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