CAS RN: 85642-11-1
Coumarin 545
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTC2900
- Purity/Analytical Methods: >97.0%(HPLC)
85642-11-1 / 5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
Basic Information
CAS
85642-11-1
Multi CAS
No
Molecular Formula
C22H18N2O2S
Molecular Weight
374.500000
Exact Mass
374.108899
InChI
InChI=1S/C22H18N2O2S/c25-22-16(21-23-17-7-1-2-8-18(17)27-21)12-14-11-13-5-3-9-24-10-4-6-15(19(13)24)20(14)26-22/h1-2,7-8,11-12H,3-6,9-10H2
InChIKey
WYZWJLZUSHFFOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
109.95
TPSA
46.34
LogP / Solubility
WLOGP
4.77
MLOGP
4.22
XLogP3
4.9
Consensus LogP
4.63
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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