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[ CAS No. 763120-44-1 ] {[proInfo.proName]}

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Chemical Structure| 763120-44-1
Chemical Structure| 763120-44-1
Structure of 763120-44-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 763120-44-1 ]

CAS No. :763120-44-1 MDL No. :MFCD22398271
Formula : C8H9BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OQULHKYTKYFWIV-UHFFFAOYSA-N
M.W : 163.97 Pubchem ID :57464943
Synonyms :

Calculated chemistry of [ 763120-44-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.61
TPSA : 49.69 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : -0.7
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : -0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.68
Solubility : 3.4 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.74 mg/ml ; 0.035 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.41 mg/ml ; 0.0269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 763120-44-1 ]

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