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[ CAS No. 926212-84-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 926212-84-2
Chemical Structure| 926212-84-2
Structure of 926212-84-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 926212-84-2 ]

CAS No. :926212-84-2 MDL No. :MFCD05855520
Formula : C10H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WAAQQRWNTQPCCV-UHFFFAOYSA-N
M.W : 267.08 Pubchem ID :1506796
Synonyms :

Calculated chemistry of [ 926212-84-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.22
TPSA : 55.12 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.155 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.338 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.187 mg/ml ; 0.000701 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.53

Safety of [ 926212-84-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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