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[ CAS No. 117832-15-2 ] {[proInfo.proName]}

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Chemical Structure| 117832-15-2
Chemical Structure| 117832-15-2
Structure of 117832-15-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 117832-15-2 ]

CAS No. :117832-15-2 MDL No. :MFCD06664471
Formula : C8H10IN Boiling Point : No data available
Linear Structure Formula :- InChI Key :GVLJJTPNZDAXIJ-UHFFFAOYSA-N
M.W : 247.08 Pubchem ID :4907056
Synonyms :

Calculated chemistry of [ 117832-15-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.5
TPSA : 26.02 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0844 mg/ml ; 0.000342 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.377 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0421 mg/ml ; 0.00017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 117832-15-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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