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[ CAS No. 25109-28-8 ] {[proInfo.proName]}

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Chemical Structure| 25109-28-8
Chemical Structure| 25109-28-8
Structure of 25109-28-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25109-28-8 ]

CAS No. :25109-28-8 MDL No. :MFCD00019339
Formula : C12H15Br Boiling Point : -
Linear Structure Formula :- InChI Key :LVIJLEREXMVRAN-UHFFFAOYSA-N
M.W : 239.15 Pubchem ID :90718
Synonyms :

Calculated chemistry of [ 25109-28-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.03
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 5.02
Log Po/w (WLOGP) : 4.5
Log Po/w (MLOGP) : 4.42
Log Po/w (SILICOS-IT) : 4.35
Consensus Log Po/w : 4.27

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00415 mg/ml ; 0.0000173 mol/l
Class : Moderately soluble
Log S (Ali) : -4.76
Solubility : 0.00415 mg/ml ; 0.0000174 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00486 mg/ml ; 0.0000203 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.62

Safety of [ 25109-28-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H413 Packing Group:N/A
GHS Pictogram:
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