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[ CAS No. 1515866-60-0 ] {[proInfo.proName]}

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Chemical Structure| 1515866-60-0
Chemical Structure| 1515866-60-0
Structure of 1515866-60-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1515866-60-0 ]

CAS No. :1515866-60-0 MDL No. :MFCD22201107
Formula : C13H19BN2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BGFGDDXRIRBWQP-UHFFFAOYSA-N
M.W : 262.11 Pubchem ID :72214453
Synonyms :

Calculated chemistry of [ 1515866-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.33
TPSA : 52.61 ?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 : Yes
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.388 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.618 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.0281 mg/ml ; 0.000107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.17

Safety of [ 1515866-60-0 ]

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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