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[ CAS No. 701232-69-1 ] {[proInfo.proName]}

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Chemical Structure| 701232-69-1
Chemical Structure| 701232-69-1
Structure of 701232-69-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 701232-69-1 ]

CAS No. :701232-69-1 MDL No. :MFCD18633077
Formula : C21H31BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :LWEYCLIGHQDHIM-UHFFFAOYSA-N
M.W : 358.28 Pubchem ID :57992171
Synonyms :

Calculated chemistry of [ 701232-69-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 105.51
TPSA : 44.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.98
Log Po/w (WLOGP) : 3.82
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.04
Solubility : 0.00327 mg/ml ; 0.00000913 mol/l
Class : Moderately soluble
Log S (Ali) : -5.66
Solubility : 0.000786 mg/ml ; 0.00000219 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.64
Solubility : 0.000825 mg/ml ; 0.0000023 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.18

Safety of [ 701232-69-1 ]

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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