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[ CAS No. 1373393-41-9 ] {[proInfo.proName]}

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Chemical Structure| 1373393-41-9
Chemical Structure| 1373393-41-9
Structure of 1373393-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1373393-41-9 ]

CAS No. :1373393-41-9 MDL No. :MFCD12760762
Formula : C9H11BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZCLHRLDHXOWWBG-UHFFFAOYSA-N
M.W : 161.99 Pubchem ID :45787279
Synonyms :

Calculated chemistry of [ 1373393-41-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.73
TPSA : 40.46 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.07 mg/ml ; 0.00663 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.01 mg/ml ; 0.00622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.15 mg/ml ; 0.0133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1373393-41-9 ]

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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