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[ CAS No. 1209459-97-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1209459-97-1
Chemical Structure| 1209459-97-1
Chemical Structure| 1209459-97-1
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Quality Control of [ 1209459-97-1 ]

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Product Details of [ 1209459-97-1 ]

CAS No. :1209459-97-1 MDL No. :MFCD14702678
Formula : C10H8BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :JTQAMGHRSBIMGT-UHFFFAOYSA-N
M.W : 250.09 Pubchem ID :72219255
Synonyms :

Calculated chemistry of [ 1209459-97-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.28
TPSA : 37.81 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 : Yes
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0656 mg/ml ; 0.000262 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.187 mg/ml ; 0.000748 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.00209 mg/ml ; 0.00000836 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.41

Safety of [ 1209459-97-1 ]

Signal Word:Warning Class:
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#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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