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[ CAS No. 1217500-83-8 ] {[proInfo.proName]}

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Chemical Structure| 1217500-83-8
Chemical Structure| 1217500-83-8
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Product Details of [ 1217500-83-8 ]

CAS No. :1217500-83-8 MDL No. :MFCD12546495
Formula : C7H9BN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 195.97 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1217500-83-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.76
TPSA : 112.3 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) : -7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : -1.42
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : -3.23
Consensus Log Po/w : -1.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.87
Solubility : 26.7 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 7.78 mg/ml ; 0.0397 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.72
Solubility : 37.4 mg/ml ; 0.191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 1217500-83-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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