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[ CAS No. 659730-32-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 659730-32-2
Chemical Structure| 659730-32-2
Structure of 659730-32-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 659730-32-2 ]

CAS No. :659730-32-2 MDL No. :MFCD14584859
Formula : C20H13F3N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :YUTIXVXZQIQWGY-UHFFFAOYSA-N
M.W : 430.40 Pubchem ID :16007367
Synonyms :
Chemical Name :N-(4-((6-(4-(Trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)benzo[d]thiazol-2-yl)acetamide

Calculated chemistry of [ 659730-32-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.1
Num. rotatable bonds : 6
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 106.48
TPSA : 105.24 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.58
Log Po/w (WLOGP) : 6.48
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 5.26
Consensus Log Po/w : 4.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.52
Solubility : 0.00131 mg/ml ; 0.00000305 mol/l
Class : Moderately soluble
Log S (Ali) : -6.51
Solubility : 0.000132 mg/ml ; 0.000000306 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.17
Solubility : 0.00000292 mg/ml ; 0.0000000068 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.28

Safety of [ 659730-32-2 ]

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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