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[ CAS No. 856848-73-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 856848-73-2
Chemical Structure| 856848-73-2
Chemical Structure| 856848-73-2
Structure of 856848-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 856848-73-2 ]

CAS No. :856848-73-2 MDL No. :
Formula : C5H3Br3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JOIHJMUWPZYRSL-UHFFFAOYSA-N
M.W :330.80 Pubchem ID :121232346
Synonyms :

Calculated chemistry of [ 856848-73-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.74
TPSA : 38.91 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0225 mg/ml ; 0.0000679 mol/l
Class : Moderately soluble
Log S (Ali) : -3.39
Solubility : 0.135 mg/ml ; 0.000409 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0211 mg/ml ; 0.0000638 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.19

Safety of [ 856848-73-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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