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[ CAS No. 133921-27-4 ] {[proInfo.proName]}

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Chemical Structure| 133921-27-4
Chemical Structure| 133921-27-4
Structure of 133921-27-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 133921-27-4 ]

CAS No. :133921-27-4 MDL No. :MFCD09029708
Formula : C7H7IO Boiling Point : -
Linear Structure Formula :- InChI Key :IYKHMSCHNOEGSE-UHFFFAOYSA-N
M.W : 234.03 Pubchem ID :10421515
Synonyms :

Calculated chemistry of [ 133921-27-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.15
TPSA : 20.23 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0994 mg/ml ; 0.000425 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.6 mg/ml ; 0.00256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.159 mg/ml ; 0.000681 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 133921-27-4 ]

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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