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[ CAS No. 298690-84-3 ] {[proInfo.proName]}

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Chemical Structure| 298690-84-3
Chemical Structure| 298690-84-3
Structure of 298690-84-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 298690-84-3 ]

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Product Details of [ 298690-84-3 ]

CAS No. :298690-84-3 MDL No. :MFCD01631837
Formula : C11H12F3N Boiling Point : -
Linear Structure Formula :- InChI Key :GSOGADJIIMVREB-UHFFFAOYSA-N
M.W : 215.21 Pubchem ID :3701153
Synonyms :

Calculated chemistry of [ 298690-84-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.43
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.178 mg/ml ; 0.000825 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.451 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0129 mg/ml ; 0.0000601 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 298690-84-3 ]

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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