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[ CAS No. 497959-39-4 ] {[proInfo.proName]}

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Chemical Structure| 497959-39-4
Chemical Structure| 497959-39-4
Structure of 497959-39-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 497959-39-4 ]

CAS No. :497959-39-4 MDL No. :MFCD11520539
Formula : C15H25BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :LRAWEULWMCQGQZ-UHFFFAOYSA-N
M.W : 280.17 Pubchem ID :46849076
Synonyms :

Calculated chemistry of [ 497959-39-4 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.86
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.192 mg/ml ; 0.000684 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0804 mg/ml ; 0.000287 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0712 mg/ml ; 0.000254 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.9

Safety of [ 497959-39-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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