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[ CAS No. 295779-82-7 ] 6-Fluoro-5-methoxy-2,3-dihydro-1H-inden-1-one

Cat. No.: A181886
Chemical Structure| 295779-82-7
Chemical Structure| 295779-82-7
Structure of 295779-82-7 * Storage: Sealed in dry,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $51.00 Inquiry Inquiry
95% 250mg $108.00 Inquiry Inquiry
95% 1g $316.00 Inquiry Inquiry

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Product Details of [ 295779-82-7 ]

CAS No. :295779-82-7 MDL No. :MFCD18647833
Formula : C10H9FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UEAXBANALITWAP-UHFFFAOYSA-N
M.W : 180.18 Pubchem ID :55297158
Synonyms :

Calculated chemistry of [ 295779-82-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.94
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.845 mg/ml ; 0.00469 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.22 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0542 mg/ml ; 0.000301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 295779-82-7 ]

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