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[ CAS No. 2044706-79-6 ]

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3d Animation Molecule Structure of 2044706-79-6
Chemical Structure| 2044706-79-6
Chemical Structure| 2044706-79-6
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Product Details of [ 2044706-79-6 ]

CAS No. :2044706-79-6 MDL No. :MFCD30536238
Formula : C8H6BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :BAYFFRVCYNOEHD-UHFFFAOYSA-N
M.W :240.06 g/mol Pubchem ID :123134782
Synonyms :

Calculated chemistry of [ 2044706-79-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.99
TPSA : 60.39 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.363 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.689 mg/ml ; 0.00287 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.702 mg/ml ; 0.00292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 2044706-79-6 ]

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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