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[ CAS No. 146941-72-2 ] {[proInfo.proName]}

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Chemical Structure| 146941-72-2
Chemical Structure| 146941-72-2
Structure of 146941-72-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 146941-72-2 ]

CAS No. :146941-72-2 MDL No. :MFCD00663065
Formula : C4H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :WYPUMGAZSVZUGJ-UHFFFAOYSA-N
M.W : 176.02 Pubchem ID :2735283
Synonyms :

Calculated chemistry of [ 146941-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.59
TPSA : 43.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.06 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 14.9 mg/ml ; 0.0844 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 9.09 mg/ml ; 0.0516 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 146941-72-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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