CAS RN: 26628-47-7
6′-(Diethylamino)-1′,2′-benzofluoran
Product Availability
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7 package records6 with current stock2 grade groups
- Product code: ICTD3203
- Purity/Analytical Methods: >98.0%(GC)(T)
26628-47-7 / 9'-(diethylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
Basic Information
CAS
26628-47-7
Multi CAS
No
Molecular Formula
C28H23NO3
Molecular Weight
421.500000
Exact Mass
421.167794
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC6=CC=CC=C65
InChI
InChI=1S/C28H23NO3/c1-3-29(4-2)19-14-15-23-25(17-19)31-24-16-13-18-9-5-6-10-20(18)26(24)28(23)22-12-8-7-11-21(22)27(30)32-28/h5-17H,3-4H2,1-2H3
InChIKey
HMNGPLGXLQFPFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
22
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
125.76
TPSA
38.77
LogP / Solubility
WLOGP
6.25
MLOGP
5.53
XLogP3
6.2
Consensus LogP
5.99
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
Class (SILICOS-IT)
Insoluble
ADME
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)
-0.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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