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[ CAS No. 756813-88-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 756813-88-4
Chemical Structure| 756813-88-4
Chemical Structure| 756813-88-4
Structure of 756813-88-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 756813-88-4 ]

CAS No. :756813-88-4 MDL No. :MFCD12025947
Formula : C11H14INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UETQLYCUPBNAJN-UHFFFAOYSA-N
M.W : 319.14 Pubchem ID :11415906
Synonyms :

Calculated chemistry of [ 756813-88-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.93
TPSA : 52.32 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0877 mg/ml ; 0.000275 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.14 mg/ml ; 0.000438 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0433 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.0

Safety of [ 756813-88-4 ]

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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