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[ CAS No. 181365-26-4 ] {[proInfo.proName]}

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Chemical Structure| 181365-26-4
Chemical Structure| 181365-26-4
Structure of 181365-26-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 181365-26-4 ]

CAS No. :181365-26-4 MDL No. :MFCD06656257
Formula : C13H16BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UAGJZZDMFOTJRN-UHFFFAOYSA-N
M.W : 261.08 Pubchem ID :5233010
Synonyms :

Calculated chemistry of [ 181365-26-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.31
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.97
TPSA : 71.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.319 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.128 mg/ml ; 0.000491 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.46 mg/ml ; 0.0056 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.62

Safety of [ 181365-26-4 ]

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