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[ CAS No. 4102-38-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4102-38-9
Chemical Structure| 4102-38-9
Structure of 4102-38-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4102-38-9 ]

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Product Details of [ 4102-38-9 ]

CAS No. :4102-38-9 MDL No. :MFCD08445668
Formula : C8H8INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NDZIFBPJALJOPR-UHFFFAOYSA-N
M.W : 277.06 Pubchem ID :12249867
Synonyms :

Calculated chemistry of [ 4102-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.91
TPSA : 45.82 ?2

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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0406 mg/ml ; 0.000147 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.048 mg/ml ; 0.000173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0876 mg/ml ; 0.000316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.25

Safety of [ 4102-38-9 ]

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:

Application In Synthesis of [ 4102-38-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 4102-38-9 ]
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