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[ CAS No. 22515-18-0 ] {[proInfo.proName]}

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Chemical Structure| 22515-18-0
Chemical Structure| 22515-18-0
Structure of 22515-18-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22515-18-0 ]

CAS No. :22515-18-0 MDL No. :MFCD08146635
Formula : C6H8F2O Boiling Point : -
Linear Structure Formula :- InChI Key :NYYSPVRERVXMLJ-UHFFFAOYSA-N
M.W : 134.12 Pubchem ID :15789092
Synonyms :

Calculated chemistry of [ 22515-18-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.18
TPSA : 17.07 ?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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 1.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.35
Solubility : 6.05 mg/ml ; 0.0451 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 12.8 mg/ml ; 0.0955 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.5 mg/ml ; 0.0112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 22515-18-0 ]

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