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[ CAS No. 1065088-02-9 ] {[proInfo.proName]}

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Chemical Structure| 1065088-02-9
Chemical Structure| 1065088-02-9
Structure of 1065088-02-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1065088-02-9 ]

CAS No. :1065088-02-9 MDL No. :MFCD28010344
Formula : C10H6BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UKZONDVBUJOUEH-UHFFFAOYSA-N
M.W : 268.06 Pubchem ID :53429188
Synonyms :

Calculated chemistry of [ 1065088-02-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.23
TPSA : 70.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.178 mg/ml ; 0.000666 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.223 mg/ml ; 0.000833 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0392 mg/ml ; 0.000146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.59

Safety of [ 1065088-02-9 ]

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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