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[ CAS No. 1259318-83-6 ] {[proInfo.proName]}

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Chemical Structure| 1259318-83-6
Chemical Structure| 1259318-83-6
Structure of 1259318-83-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1259318-83-6 ]

CAS No. :1259318-83-6 MDL No. :MFCD12026703
Formula : C8H10BBrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :URNNEMQNWANJJC-UHFFFAOYSA-N
M.W : 228.88 Pubchem ID :44558162
Synonyms :

Calculated chemistry of [ 1259318-83-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.9
TPSA : 40.46 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.239 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.421 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.274 mg/ml ; 0.0012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 1259318-83-6 ]

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