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[ CAS No. 1000576-59-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1000576-59-9
Chemical Structure| 1000576-59-9
Chemical Structure| 1000576-59-9
Structure of 1000576-59-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1000576-59-9 ]

CAS No. :1000576-59-9 MDL No. :MFCD09878570
Formula : C8H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :211.06 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1000576-59-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.7
TPSA : 17.82 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.14 mg/ml ; 0.000664 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.13 mg/ml ; 0.00536 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0985 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1000576-59-9 ]

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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