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[ CAS No. 1016231-39-2 ] {[proInfo.proName]}

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Chemical Structure| 1016231-39-2
Chemical Structure| 1016231-39-2
Structure of 1016231-39-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1016231-39-2 ]

CAS No. :1016231-39-2 MDL No. :MFCD05664305
Formula : C6H5BFIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NNMDGAIATJXYFJ-UHFFFAOYSA-N
M.W : 265.82 Pubchem ID :16217451
Synonyms :

Calculated chemistry of [ 1016231-39-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.94
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.401 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 2.42 mg/ml ; 0.00911 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.805 mg/ml ; 0.00303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.8

Safety of [ 1016231-39-2 ]

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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