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[ CAS No. 884495-10-7 ] {[proInfo.proName]}

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Chemical Structure| 884495-10-7
Chemical Structure| 884495-10-7
Structure of 884495-10-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 884495-10-7 ]

CAS No. :884495-10-7 MDL No. :MFCD06659500
Formula : C5H2BrClFN Boiling Point : -
Linear Structure Formula :- InChI Key :ZRTWQQQUONAULI-UHFFFAOYSA-N
M.W : 210.43 Pubchem ID :40786907
Synonyms :

Calculated chemistry of [ 884495-10-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.91
TPSA : 12.89 ?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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.111 mg/ml ; 0.00053 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.636 mg/ml ; 0.00302 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.035 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 884495-10-7 ]

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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