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[ CAS No. 1428532-90-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1428532-90-4
Chemical Structure| 1428532-90-4
Chemical Structure| 1428532-90-4
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Product Details of [ 1428532-90-4 ]

CAS No. :1428532-90-4 MDL No. :MFCD23701112
Formula : C7H6BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :MLCZFBJAGPGWML-UHFFFAOYSA-N
M.W : 228.05 Pubchem ID :74889008
Synonyms :

Calculated chemistry of [ 1428532-90-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.48
TPSA : 50.16 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 1.02 mg/ml ; 0.00446 mol/l
Class : Soluble
Log S (Ali) : -1.5
Solubility : 7.26 mg/ml ; 0.0318 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.31 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1428532-90-4 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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