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[ CAS No. 1217500-53-2 ] {[proInfo.proName]}

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Chemical Structure| 1217500-53-2
Chemical Structure| 1217500-53-2
Structure of 1217500-53-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1217500-53-2 ]

CAS No. :1217500-53-2 MDL No. :MFCD11617256
Formula : C13H12BFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 246.04 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1217500-53-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.2
TPSA : 49.69 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.195 mg/ml ; 0.000793 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.207 mg/ml ; 0.000842 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0143 mg/ml ; 0.0000581 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 1217500-53-2 ]

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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