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[ CAS No. 957034-87-6 ] {[proInfo.proName]}

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Chemical Structure| 957034-87-6
Chemical Structure| 957034-87-6
Structure of 957034-87-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 957034-87-6 ]

CAS No. :957034-87-6 MDL No. :MFCD09475844
Formula : C11H16BNO4S Boiling Point : -
Linear Structure Formula :- InChI Key :PTSWGJSCDHDBRA-UHFFFAOYSA-N
M.W : 269.13 Pubchem ID :44118555
Synonyms :

Calculated chemistry of [ 957034-87-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.29
TPSA : 86.22 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) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -0.19
Log Po/w (SILICOS-IT) : -1.28
Consensus Log Po/w : -0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 2.27 mg/ml ; 0.00844 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.65 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.94
Solubility : 3.1 mg/ml ; 0.0115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.58

Safety of [ 957034-87-6 ]

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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