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[ CAS No. 89583-07-3 ] {[proInfo.proName]}

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Chemical Structure| 89583-07-3
Chemical Structure| 89583-07-3
Structure of 89583-07-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 89583-07-3 ]

CAS No. :89583-07-3 MDL No. :MFCD07776157
Formula : C6H12BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :CVMXEDZZSWLXPB-UHFFFAOYSA-N
M.W : 194.07 Pubchem ID :1502101
Synonyms :

Calculated chemistry of [ 89583-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.61
TPSA : 12.47 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 9.27 mg/ml ; 0.0478 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 63.2 mg/ml ; 0.325 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.61 mg/ml ; 0.0186 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 89583-07-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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