CAS RN: 86455-98-3
1-((2-(diMethylaMino)ethyl)aMino)-7-hydroxy-4-(hydroxyMethyl)-9H-xanthen-9-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260330 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS86455-98-3
- Purity/Analytical Methods: >99.0%
86455-98-3 / 1-[2-(dimethylamino)ethylamino]-7-hydroxy-4-(hydroxymethyl)xanthen-9-one
Basic Information
CAS
86455-98-3
Multi CAS
No
Molecular Formula
C18H20N2O4
Molecular Weight
328.400000
Exact Mass
328.142307
InChI
InChI=1S/C18H20N2O4/c1-20(2)8-7-19-14-5-3-11(10-21)18-16(14)17(23)13-9-12(22)4-6-15(13)24-18/h3-6,9,19,21-22H,7-8,10H2,1-2H3
InChIKey
BOTXZPXSICDQHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.62
TPSA
85.94
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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