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[ CAS No. 1353944-49-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1353944-49-6
Chemical Structure| 1353944-49-6
Chemical Structure| 1353944-49-6
Structure of 1353944-49-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1353944-49-6 ]

CAS No. :1353944-49-6 MDL No. :MFCD09953360
Formula : C13H16INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AEWKGKKUTPDGLB-UHFFFAOYSA-N
M.W :345.18 Pubchem ID :66569096
Synonyms :

Calculated chemistry of [ 1353944-49-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.58
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0399 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.138 mg/ml ; 0.000399 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0436 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.85

Safety of [ 1353944-49-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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