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[ CAS No. 876-53-9 ] {[proInfo.proName]}

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Chemical Structure| 876-53-9
Chemical Structure| 876-53-9
Structure of 876-53-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 876-53-9 ]

CAS No. :876-53-9 MDL No. :MFCD00077218
Formula : C10H14Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :HLWZKLMEOVIWRK-UHFFFAOYSA-N
M.W : 294.03 Pubchem ID :265790
Synonyms :

Calculated chemistry of [ 876-53-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.66
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 3.87
Log Po/w (MLOGP) : 4.36
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 3.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0307 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.125 mg/ml ; 0.000427 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0405 mg/ml ; 0.000138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.39

Safety of [ 876-53-9 ]

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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