![CAS 49546-11-4 Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis(4-aminophenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/49546-11-4.gif)
CAS RN: 49546-11-4
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis(4-aminophenyl)-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS49546-11-4
- Purity/Analytical Methods: >99.0%
49546-11-4 / 6,13-bis(4-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Basic Information
CAS
49546-11-4
Multi CAS
No
Molecular Formula
C26H16N4O4
Molecular Weight
448.400000
Exact Mass
448.117155
InChI
InChI=1S/C26H16N4O4/c27-13-1-5-15(6-2-13)29-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(29)32)26(34)30(25(19)33)16-7-3-14(28)4-8-16/h1-12H,27-28H2
InChIKey
FNEQDBLEMUBBFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
127.94
TPSA
126.8
LogP / Solubility
WLOGP
3.61
MLOGP
3.2
XLogP3
2.9
Consensus LogP
3.24
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
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
Yes
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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