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[ CAS No. 861605-18-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 861605-18-7
Chemical Structure| 861605-18-7
Chemical Structure| 861605-18-7
Structure of 861605-18-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 861605-18-7 ]

CAS No. :861605-18-7 MDL No. :MFCD23864715
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MSPJFUIGOFAMMI-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :57057012
Synonyms :

Calculated chemistry of [ 861605-18-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.83
TPSA : 26.3 Ų

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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.109 mg/ml ; 0.000476 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.139 mg/ml ; 0.000607 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0419 mg/ml ; 0.000183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 861605-18-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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