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[ CAS No. 84110-34-9 ] {[proInfo.proName]}

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Chemical Structure| 84110-34-9
Chemical Structure| 84110-34-9
Structure of 84110-34-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84110-34-9 ]

CAS No. :84110-34-9 MDL No. :MFCD09837626
Formula : C14H25BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QGWQMLAZUPRXGK-FMSGJZPZSA-N
M.W : 236.16 Pubchem ID :12842239
Synonyms :

Calculated chemistry of [ 84110-34-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.83
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0494 mg/ml ; 0.000209 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0202 mg/ml ; 0.0000853 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.228 mg/ml ; 0.000964 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.95

Safety of [ 84110-34-9 ]

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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