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[ CAS No. 289039-21-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 289039-21-0
Chemical Structure| 289039-21-0
Chemical Structure| 289039-21-0
Structure of 289039-21-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 289039-21-0 ]

CAS No. :289039-21-0 MDL No. :MFCD00672949
Formula : C7H3BrIN Boiling Point : -
Linear Structure Formula :- InChI Key :LHQMIDOWAGGZMD-UHFFFAOYSA-N
M.W : 307.91 Pubchem ID :45073541
Synonyms :

Calculated chemistry of [ 289039-21-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.57
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.0262 mg/ml ; 0.000085 mol/l
Class : Moderately soluble
Log S (Ali) : -3.14
Solubility : 0.221 mg/ml ; 0.000719 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0165 mg/ml ; 0.0000536 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 289039-21-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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