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[ CAS No. 1220220-21-2 ] {[proInfo.proName]}

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Chemical Structure| 1220220-21-2
Chemical Structure| 1220220-21-2
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Product Details of [ 1220220-21-2 ]

CAS No. :1220220-21-2 MDL No. :MFCD11878181
Formula : C13H19BN2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LXSZMGQQXZXQKX-UHFFFAOYSA-N
M.W : 262.11 Pubchem ID :49760417
Synonyms :

Calculated chemistry of [ 1220220-21-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.03
TPSA : 60.45 Ų

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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.45
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 1.17 mg/ml ; 0.00445 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.57 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0254 mg/ml ; 0.0000968 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.83

Safety of [ 1220220-21-2 ]

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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