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[ CAS No. 886361-98-4 ] {[proInfo.proName]}

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Chemical Structure| 886361-98-4
Chemical Structure| 886361-98-4
Structure of 886361-98-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 886361-98-4 ]

CAS No. :886361-98-4 MDL No. :MFCD07021501
Formula : C9H7BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UZGCHIJIFAKVNH-UHFFFAOYSA-N
M.W : 255.07 Pubchem ID :16413559
Synonyms :

Calculated chemistry of [ 886361-98-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.17
TPSA : 43.6 ?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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0951 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.159 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.244 mg/ml ; 0.000957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.89

Safety of [ 886361-98-4 ]

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