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[ CAS No. 269409-74-7 ] {[proInfo.proName]}

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Chemical Structure| 269409-74-7
Chemical Structure| 269409-74-7
Structure of 269409-74-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 269409-74-7 ]

CAS No. :269409-74-7 MDL No. :MFCD08061640
Formula : C14H19BO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YEGJMUXHTVEBND-UHFFFAOYSA-N
M.W : 262.11 Pubchem ID :21923904
Synonyms :

Calculated chemistry of [ 269409-74-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.84
TPSA : 55.76 ?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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.122 mg/ml ; 0.000467 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0618 mg/ml ; 0.000236 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0455 mg/ml ; 0.000174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.99

Safety of [ 269409-74-7 ]

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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