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[ CAS No. 2089325-75-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2089325-75-5
Chemical Structure| 2089325-75-5
Chemical Structure| 2089325-75-5
Structure of 2089325-75-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2089325-75-5 ]

CAS No. :2089325-75-5 MDL No. :N/A
Formula : C8H4BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :DTHRRQRNJLZQJK-UHFFFAOYSA-N
M.W : 258.09 Pubchem ID :121231814
Synonyms :

Calculated chemistry of [ 2089325-75-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.28
TPSA : 78.43 Ų

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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0621 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0229 mg/ml ; 0.0000887 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.163 mg/ml ; 0.000632 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.48

Safety of [ 2089325-75-5 ]

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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