![CAS 53948-08-6 1,9-Dimethoxy-2-hydroxydibenz[cd,f]indol-4(5H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53948-08-6.gif)
CAS RN: 53948-08-6
1,9-Dimethoxy-2-hydroxydibenz[cd,f]indol-4(5H)-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS53948-08-6
- Purity/Analytical Methods: >99.0%
53948-08-6 / 14-hydroxy-4,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
Basic Information
CAS
53948-08-6
Multi CAS
No
Molecular Formula
C17H13NO4
Molecular Weight
295.290000
Exact Mass
295.084458
InChI
InChI=1S/C17H13NO4/c1-21-9-4-3-8-5-12-14-11(17(20)18-12)7-13(19)16(22-2)15(14)10(8)6-9/h3-7,19H,1-2H3,(H,18,20)
InChIKey
XQTQPBAROQYWHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
84.18
TPSA
67.79
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
2.9
Consensus LogP
3.03
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
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
3
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