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[ CAS No. 944900-49-6 ] {[proInfo.proName]}

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Chemical Structure| 944900-49-6
Chemical Structure| 944900-49-6
Structure of 944900-49-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 944900-49-6 ]

CAS No. :944900-49-6 MDL No. :MFCD09842485
Formula : C6H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZCIMIBOKGAGKRV-UHFFFAOYSA-N
M.W : 219.04 Pubchem ID :45789943
Synonyms :

Calculated chemistry of [ 944900-49-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.37
TPSA : 54.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.935 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.857 mg/ml ; 0.00391 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.581 mg/ml ; 0.00265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 944900-49-6 ]

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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