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[ CAS No. 75853-18-8 ] {[proInfo.proName]}

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Chemical Structure| 75853-18-8
Chemical Structure| 75853-18-8
Structure of 75853-18-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 75853-18-8 ]

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Product Details of [ 75853-18-8 ]

CAS No. :75853-18-8 MDL No. :MFCD00010312
Formula : C7H6F2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :JSFGDUIJQWWBGY-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :447153
Synonyms :

Calculated chemistry of [ 75853-18-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.49
TPSA : 20.23 ?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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.84 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.87 mg/ml ; 0.0546 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.249 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 75853-18-8 ]

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