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[ CAS No. 23616-57-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23616-57-1
Chemical Structure| 23616-57-1
Structure of 23616-57-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23616-57-1 ]

CAS No. :23616-57-1 MDL No. :MFCD06659023
Formula : C7H5IN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BTIANIFSBYIGPA-UHFFFAOYSA-N
M.W : 244.03 Pubchem ID :5377078
Synonyms :
Chemical Name :3-Iodo-1H-pyrrolo[2,3-b]pyridine

Calculated chemistry of [ 23616-57-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.81
TPSA : 28.68 ?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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.136 mg/ml ; 0.000557 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.59 mg/ml ; 0.0065 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0331 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 23616-57-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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