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[ CAS No. 1942114-09-1 ] {[proInfo.proName]}

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Chemical Structure| 1942114-09-1
Chemical Structure| 1942114-09-1
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Product Details of [ 1942114-09-1 ]

CAS No. :1942114-09-1 MDL No. :MFCD30187871
Formula : C19H14FN3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :YTUFHOKUFOQRDF-UHFFFAOYSA-N
M.W : 383.40 Pubchem ID :121231412
Synonyms :
Chemical Name :2-(5-Fluoro-2-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)-N-(thiazol-2-yl)acetamide

Calculated chemistry of [ 1942114-09-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.11
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 102.27
TPSA : 110.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0359 mg/ml ; 0.0000936 mol/l
Class : Moderately soluble
Log S (Ali) : -4.64
Solubility : 0.00883 mg/ml ; 0.000023 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.79
Solubility : 0.000618 mg/ml ; 0.00000161 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 1942114-09-1 ]

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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