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[ CAS No. 886368-62-3 ]

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Chemical Structure| 886368-62-3
Chemical Structure| 886368-62-3
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Product Details of [ 886368-62-3 ]

CAS No. :886368-62-3 MDL No. :MFCD07374607
Formula : C9H10F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :LMXVBSFRTBFWFN-UHFFFAOYSA-N
M.W :205.18 g/mol Pubchem ID :46785670
Synonyms :

Calculated chemistry of [ 886368-62-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.61
TPSA : 35.25 Ų

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 : Yes
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.765 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.12 mg/ml ; 0.00546 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.16 mg/ml ; 0.000782 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 886368-62-3 ]

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