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[ CAS No. 369-34-6 ] {[proInfo.proName]}

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Chemical Structure| 369-34-6
Chemical Structure| 369-34-6
Structure of 369-34-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 369-34-6 ]

CAS No. :369-34-6 MDL No. :MFCD00007198
Formula : C6H3F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RUBQQRMAWLSCCJ-UHFFFAOYSA-N
M.W : 159.09 Pubchem ID :123053
Synonyms :

Calculated chemistry of [ 369-34-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.18
TPSA : 45.82 Ų

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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.417 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.226 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.753 mg/ml ; 0.00473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 369-34-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335-H227 Packing Group:N/A
GHS Pictogram:
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