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[ CAS No. 2288709-60-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2288709-60-2
Chemical Structure| 2288709-60-2
Structure of 2288709-60-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2288709-60-2 ]

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Product Details of [ 2288709-60-2 ]

CAS No. :2288709-60-2 MDL No. :MFCD31699089
Formula : C22H18N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :YFFKFZNTINDUQW-UHFFFAOYSA-N
M.W : 390.45 Pubchem ID :134691865
Synonyms :

Calculated chemistry of [ 2288709-60-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 110.43
TPSA : 92.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 4.58
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 6.05
Consensus Log Po/w : 4.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.34
Solubility : 0.00177 mg/ml ; 0.00000452 mol/l
Class : Moderately soluble
Log S (Ali) : -6.25
Solubility : 0.00022 mg/ml ; 0.000000564 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.23
Solubility : 0.00000229 mg/ml ; 0.0000000059 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.36

Safety of [ 2288709-60-2 ]

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:
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 2288709-60-2 ]

Benzothiazoles

Chemical Structure| 2288708-59-6

[ 2288708-59-6 ]

N-(4-(Benzofuran-2-yl)-6-methylbenzo[d]thiazol-2-yl)-2-(2,3-dihydrobenzofuran-5-yl)acetamide

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