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[ CAS No. 2096332-11-3 ] {[proInfo.proName]}

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Chemical Structure| 2096332-11-3
Chemical Structure| 2096332-11-3
Structure of 2096332-11-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2096332-11-3 ]

CAS No. :2096332-11-3 MDL No. :MFCD18783120
Formula : C8H10BFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :REXCBJBQVSLCJC-UHFFFAOYSA-N
M.W : 183.97 Pubchem ID :53216497
Synonyms :

Calculated chemistry of [ 2096332-11-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.62
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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : -0.12
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 3.08 mg/ml ; 0.0167 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 3.07 mg/ml ; 0.0167 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.4 mg/ml ; 0.00762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 2096332-11-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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