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[ CAS No. 89402-28-8 ] {[proInfo.proName]}

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Chemical Structure| 89402-28-8
Chemical Structure| 89402-28-8
Structure of 89402-28-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 89402-28-8 ]

CAS No. :89402-28-8 MDL No. :MFCD11036125
Formula : C7H3F4NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CRZWUUUZTIMHML-UHFFFAOYSA-N
M.W : 209.10 Pubchem ID :13001835
Synonyms :

Calculated chemistry of [ 89402-28-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.16
TPSA : 50.19 ?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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.847 mg/ml ; 0.00405 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.893 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.561 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 89402-28-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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