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[ CAS No. 860034-11-3 ] {[proInfo.proName]}

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Chemical Structure| 860034-11-3
Chemical Structure| 860034-11-3
Structure of 860034-11-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 860034-11-3 ]

CAS No. :860034-11-3 MDL No. :MFCD12025992
Formula : C6H5BBrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QGDNYVAPNJFOMO-UHFFFAOYSA-N
M.W : 245.82 Pubchem ID :46739541
Synonyms :

Calculated chemistry of [ 860034-11-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.79
TPSA : 86.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : -2.12
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.926 mg/ml ; 0.00377 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.423 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.53
Solubility : 7.31 mg/ml ; 0.0297 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 860034-11-3 ]

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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