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[ CAS No. 1131587-94-4 ] {[proInfo.proName]}

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Chemical Structure| 1131587-94-4
Chemical Structure| 1131587-94-4
Structure of 1131587-94-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1131587-94-4 ]

CAS No. :1131587-94-4 MDL No. :MFCD11112987
Formula : C10H11BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HDWIBWADMXRCQE-UHFFFAOYSA-N
M.W : 259.10 Pubchem ID :44828920
Synonyms :

Calculated chemistry of [ 1131587-94-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.88
TPSA : 35.53 ?2

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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.121 mg/ml ; 0.000468 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.162 mg/ml ; 0.000627 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0371 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.77

Safety of [ 1131587-94-4 ]

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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