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[ CAS No. 913835-87-7 ] {[proInfo.proName]}

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Chemical Structure| 913835-87-7
Chemical Structure| 913835-87-7
Structure of 913835-87-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 913835-87-7 ]

CAS No. :913835-87-7 MDL No. :MFCD08689544
Formula : C8H8BBrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CJSWOALHLRQFNX-UHFFFAOYSA-N
M.W : 258.86 Pubchem ID :44119365
Synonyms :

Calculated chemistry of [ 913835-87-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.25
TPSA : 66.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.968 mg/ml ; 0.00374 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 1.09 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.56 mg/ml ; 0.00603 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.16

Safety of [ 913835-87-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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