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[ CAS No. 26893-12-9 ] {[proInfo.proName]}

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Chemical Structure| 26893-12-9
Chemical Structure| 26893-12-9
Structure of 26893-12-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26893-12-9 ]

CAS No. :26893-12-9 MDL No. :MFCD00173369
Formula : C13H10F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SPGPSFWOMJQSDF-UHFFFAOYSA-N
M.W : 285.22 Pubchem ID :2737196
Synonyms :

Calculated chemistry of [ 26893-12-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.85
TPSA : 59.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0348 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (Ali) : -4.42
Solubility : 0.0108 mg/ml ; 0.000038 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00925 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.96

Safety of [ 26893-12-9 ]

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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