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[ CAS No. 4457-67-4 ] {[proInfo.proName]}

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Chemical Structure| 4457-67-4
Chemical Structure| 4457-67-4
Structure of 4457-67-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4457-67-4 ]

CAS No. :4457-67-4 MDL No. :MFCD00037102
Formula : C5H11BrO Boiling Point : -
Linear Structure Formula :Br(CH2)4OCH3 InChI Key :ALOQTNHQNMYBDE-UHFFFAOYSA-N
M.W : 167.04 Pubchem ID :521168
Synonyms :

Calculated chemistry of [ 4457-67-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.1
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 4.31 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 7.4 mg/ml ; 0.0443 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.565 mg/ml ; 0.00338 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 4457-67-4 ]

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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