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[ CAS No. 1638761-16-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1638761-16-6
Chemical Structure| 1638761-16-6
Structure of 1638761-16-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1638761-16-6 ]

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Product Details of [ 1638761-16-6 ]

CAS No. :1638761-16-6 MDL No. :MFCD27987443
Formula : C8H7BrN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VSOSUQLVHNCTMY-UHFFFAOYSA-N
M.W : 211.06 Pubchem ID :91800909
Synonyms :

Calculated chemistry of [ 1638761-16-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.76
TPSA : 28.68 ?2

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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.41

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 : 0.119 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.515 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0147 mg/ml ; 0.0000697 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1638761-16-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:
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