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[ CAS No. 929617-30-1 ] {[proInfo.proName]}

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Chemical Structure| 929617-30-1
Chemical Structure| 929617-30-1
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Product Details of [ 929617-30-1 ]

CAS No. :929617-30-1 MDL No. :MFCD12024520
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :OPJNRVAWKYSENX-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :25222947
Synonyms :

Calculated chemistry of [ 929617-30-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.55
TPSA : 41.57 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.231 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.832 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0348 mg/ml ; 0.000164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 929617-30-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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