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[ CAS No. 393-55-5 ] {[proInfo.proName]}

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Chemical Structure| 393-55-5
Chemical Structure| 393-55-5
Structure of 393-55-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 393-55-5 ]

CAS No. :393-55-5 MDL No. :MFCD00040744
Formula : C6H4FNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LLLVHTWJGWNRBD-UHFFFAOYSA-N
M.W : 141.10 Pubchem ID :96089
Synonyms :

Calculated chemistry of [ 393-55-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 3.52 mg/ml ; 0.0249 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.06 mg/ml ; 0.0358 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 3.15 mg/ml ; 0.0223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 393-55-5 ]

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