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[ CAS No. 51554-95-1 ] {[proInfo.proName]}

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Chemical Structure| 51554-95-1
Chemical Structure| 51554-95-1
Structure of 51554-95-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51554-95-1 ]

CAS No. :51554-95-1 MDL No. :MFCD00061113
Formula : C11H15Br Boiling Point : -
Linear Structure Formula :- InChI Key :SGCJPYYTVBHQGE-UHFFFAOYSA-N
M.W : 227.14 Pubchem ID :2735599
Synonyms :

Calculated chemistry of [ 51554-95-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.34
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 4.54
Log Po/w (SILICOS-IT) : 4.34
Consensus Log Po/w : 4.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0101 mg/ml ; 0.0000444 mol/l
Class : Moderately soluble
Log S (Ali) : -4.49
Solubility : 0.00734 mg/ml ; 0.0000323 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00124 mg/ml ; 0.00000546 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.48

Safety of [ 51554-95-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H319-H412 Packing Group:N/A
GHS Pictogram:
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