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[ CAS No. 1289109-05-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1289109-05-2
Chemical Structure| 1289109-05-2
Chemical Structure| 1289109-05-2
Structure of 1289109-05-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1289109-05-2 ]

CAS No. :1289109-05-2 MDL No. :MFCD22547734
Formula : C6H4BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPMMFNJPSDBZTB-UHFFFAOYSA-N
M.W : 202.01 Pubchem ID :72218070
Synonyms :

Calculated chemistry of [ 1289109-05-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.35
TPSA : 50.19 Ų

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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.2 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (Ali) : -1.85
Solubility : 2.85 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.12 mg/ml ; 0.00555 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 1289109-05-2 ]

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