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[ CAS No. 1822854-37-4 ] {[proInfo.proName]}

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Chemical Structure| 1822854-37-4
Chemical Structure| 1822854-37-4
Structure of 1822854-37-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1822854-37-4 ]

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Product Details of [ 1822854-37-4 ]

CAS No. :1822854-37-4 MDL No. :MFCD00233941
Formula : C4HBr3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :CFPNAGQMSGMLFI-UHFFFAOYSA-N
M.W : 316.78 Pubchem ID :124221624
Synonyms :

Calculated chemistry of [ 1822854-37-4 ]      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 : 45.13
TPSA : 25.78 ?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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0611 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 1.18 mg/ml ; 0.00374 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0205 mg/ml ; 0.0000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 1822854-37-4 ]

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