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[ CAS No. 667463-85-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 667463-85-6
Chemical Structure| 667463-85-6
Structure of 667463-85-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 667463-85-6 ]

CAS No. :667463-85-6 MDL No. :MFCD09037533
Formula : C18H12BrN3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 398.21 Pubchem ID :-
Synonyms :
BIA;GSK-3 Inhibitor X;(2′Z,3′E)-6-Bromoindirubin-3′-acetoxime, 6-Bromoindirubin acetoxime, 6-Bromoindirubin-3′-acetoxime, BIA
Chemical Name :BIO-Acetoxime

Calculated chemistry of [ 667463-85-6 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 103.76
TPSA : 79.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.00881 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble
Log S (Ali) : -4.72
Solubility : 0.00752 mg/ml ; 0.0000189 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.86
Solubility : 0.0000545 mg/ml ; 0.000000137 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.55

Safety of [ 667463-85-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:
GHS Pictogram:
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