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[ CAS No. 861118-00-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 861118-00-5
Chemical Structure| 861118-00-5
Chemical Structure| 861118-00-5
Structure of 861118-00-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 861118-00-5 ]

CAS No. :861118-00-5 MDL No. :MFCD09032526
Formula : C8H6I2O Boiling Point : -
Linear Structure Formula :- InChI Key :KATLVMNYEWAAQO-UHFFFAOYSA-N
M.W : 371.94 Pubchem ID :29931291
Synonyms :

Calculated chemistry of [ 861118-00-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.23
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 3.51
Log Po/w (SILICOS-IT) : 4.37
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.0146 mg/ml ; 0.0000393 mol/l
Class : Moderately soluble
Log S (Ali) : -3.07
Solubility : 0.313 mg/ml ; 0.000842 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00983 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 861118-00-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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