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[ CAS No. 874289-14-2 ] {[proInfo.proName]}

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Chemical Structure| 874289-14-2
Chemical Structure| 874289-14-2
Structure of 874289-14-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 874289-14-2 ]

CAS No. :874289-14-2 MDL No. :MFCD08436057
Formula : C11H15BFNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PYEVVMUOQIUNFL-UHFFFAOYSA-N
M.W : 239.05 Pubchem ID :44717476
Synonyms :

Calculated chemistry of [ 874289-14-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.74
TPSA : 60.77 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.63 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 2.45 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.86 mg/ml ; 0.0036 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 874289-14-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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