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[ CAS No. 1218790-53-4 ] {[proInfo.proName]}

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Chemical Structure| 1218790-53-4
Chemical Structure| 1218790-53-4
Structure of 1218790-53-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1218790-53-4 ]

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Product Details of [ 1218790-53-4 ]

CAS No. :1218790-53-4 MDL No. :MFCD11867868
Formula : C11H16BF3N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MUZZCKPFJNQCIH-UHFFFAOYSA-N
M.W : 276.06 Pubchem ID :46738012
Synonyms :

Calculated chemistry of [ 1218790-53-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.73
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.97
TPSA : 36.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.301 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.808 mg/ml ; 0.00293 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.144 mg/ml ; 0.000522 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.96

Safety of [ 1218790-53-4 ]

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