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[ CAS No. 1704073-35-7 ] {[proInfo.proName]}

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Chemical Structure| 1704073-35-7
Chemical Structure| 1704073-35-7
Structure of 1704073-35-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1704073-35-7 ]

CAS No. :1704073-35-7 MDL No. :MFCD28384251
Formula : C10H13BFNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SZSMQSHSRZQGDJ-UHFFFAOYSA-N
M.W : 225.02 Pubchem ID :91759250
Synonyms :

Calculated chemistry of [ 1704073-35-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.95
TPSA : 52.93 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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : -0.62
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : -0.28
Consensus Log Po/w : -0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 3.49 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 9.64 mg/ml ; 0.0428 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 3.9 mg/ml ; 0.0173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 1704073-35-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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