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[ CAS No. 917397-93-4 ] {[proInfo.proName]}

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Chemical Structure| 917397-93-4
Chemical Structure| 917397-93-4
Structure of 917397-93-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 917397-93-4 ]

CAS No. :917397-93-4 MDL No. :MFCD18733435
Formula : C15H23BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UVVBTHYPMAWWCK-UHFFFAOYSA-N
M.W : 262.15 Pubchem ID :59166013
Synonyms :

Calculated chemistry of [ 917397-93-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.54
TPSA : 38.69 Ų

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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.161 mg/ml ; 0.000615 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.222 mg/ml ; 0.000847 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0148 mg/ml ; 0.0000566 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.01

Safety of [ 917397-93-4 ]

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