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[ CAS No. 174899-65-1 ] {[proInfo.proName]}

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Chemical Structure| 174899-65-1
Chemical Structure| 174899-65-1
Structure of 174899-65-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 174899-65-1 ]

CAS No. :174899-65-1 MDL No. :MFCD08458492
Formula : C8H11F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JOKVYNJKBRLDAT-UHFFFAOYSA-M
M.W : 224.18 Pubchem ID :9815936
Synonyms :

Calculated chemistry of [ 174899-65-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.84
TPSA : 48.94 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.27
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.43 mg/ml ; 0.00638 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 2.35 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 44.1 mg/ml ; 0.197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 174899-65-1 ]

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