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[ CAS No. 359436-61-6 ] {[proInfo.proName]}

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Chemical Structure| 359436-61-6
Chemical Structure| 359436-61-6
Structure of 359436-61-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 359436-61-6 ]

CAS No. :359436-61-6 MDL No. :MFCD01863410
Formula : C9H10F3N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :BADCXPKRBUEEMA-UHFFFAOYSA-N
M.W : 297.19 Pubchem ID :71607324
Synonyms :

Calculated chemistry of [ 359436-61-6 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.79
TPSA : 129.8 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) : -9.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.2
Log Po/w (XLOGP3) : -2.33
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : -0.98
Log Po/w (SILICOS-IT) : -1.32
Consensus Log Po/w : -0.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.12
Solubility : 388.0 mg/ml ; 1.3 mol/l
Class : Highly soluble
Log S (Ali) : 0.14
Solubility : 411.0 mg/ml ; 1.38 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.09
Solubility : 244.0 mg/ml ; 0.82 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.43

Safety of [ 359436-61-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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