![CAS 64005-90-9 DIETHYL-1,3,6,8-TETRAHYDRO-1,3,6,8-TETRAOXOBENZO[IMN][3,8]PHENANTHROLINE-2,7-DIACETATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB9321371.gif)
CAS RN: 64005-90-9
DIETHYL-1,3,6,8-TETRAHYDRO-1,3,6,8-TETRAOXOBENZO[IMN][3,8]PHENANTHROLINE-2,7-DIACETATE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS64005-90-9
- Purity/Analytical Methods: >99.0%
64005-90-9 / ethyl 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetate
Basic Information
CAS
64005-90-9
Multi CAS
No
Molecular Formula
C22H18N2O8
Molecular Weight
438.400000
Exact Mass
438.106316
InChI
InChI=1S/C22H18N2O8/c1-3-31-15(25)9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-16(26)32-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey
WNKQGFNIIHNGQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
107.95
TPSA
127.36
LogP / Solubility
WLOGP
1.16
MLOGP
1.05
XLogP3
1.7
Consensus LogP
1.3
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.57
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
3
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