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[ CAS No. 437998-34-0 ] {[proInfo.proName]}

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Chemical Structure| 437998-34-0
Chemical Structure| 437998-34-0
Structure of 437998-34-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 437998-34-0 ]

CAS No. :437998-34-0 MDL No. :MFCD18389343
Formula : C7H7BrN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :LBTYNQNVZNPATH-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :22931092
Synonyms :

Calculated chemistry of [ 437998-34-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.64
TPSA : 69.11 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.922 mg/ml ; 0.00429 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.829 mg/ml ; 0.00386 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.701 mg/ml ; 0.00326 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 437998-34-0 ]

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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