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[ CAS No. 1956309-69-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1956309-69-5
Chemical Structure| 1956309-69-5
Chemical Structure| 1956309-69-5
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Product Details of [ 1956309-69-5 ]

CAS No. :1956309-69-5 MDL No. :MFCD27923707
Formula : C11H7BrN4O Boiling Point : -
Linear Structure Formula :- InChI Key :GCTJOJARNWILKM-UHFFFAOYSA-N
M.W : 291.10 Pubchem ID :72710331
Synonyms :

Calculated chemistry of [ 1956309-69-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.19
TPSA : 63.57 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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.165 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.808 mg/ml ; 0.00277 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00715 mg/ml ; 0.0000245 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.2

Safety of [ 1956309-69-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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