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CAS 1395881-55-6 7,7′-Bi[1,4]benzoxazino[2,3,4-kl]phenoxazine molecular structure lightbox
CAS RN: 1395881-55-6

7,7′-Bi[1,4]benzoxazino[2,3,4-kl]phenoxazine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260131 50mg In stock Shanghai Inquiry
  • Product code: ICTB4908
  • Purity/Analytical Methods: >98.0%(HPLC)
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1395881-55-6 / 11-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

Standard CAS: 1395881-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1395881-55-6
Multi CAS
No
Molecular Formula
C36H20N2O4
Molecular Weight
544.600000
Exact Mass
544.142307
SMILES
C1=CC=C2C(=C1)N3C4=CC=CC=C4OC5=C3C(=CC(=C5)C6=CC7=C8C(=C6)OC9=CC=CC=C9N8C1=CC=CC=C1O7)O2
InChI
InChI=1S/C36H20N2O4/c1-5-13-27-23(9-1)37-24-10-2-6-14-28(24)40-32-18-21(17-31(39-27)35(32)37)22-19-33-36-34(20-22)42-30-16-8-4-12-26(30)38(36)25-11-3-7-15-29(25)41-33/h1-20H
InChIKey
LQIJYRYGPVWGLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
36
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
161.54
TPSA
43.4

LogP / Solubility

WLOGP
10.72
MLOGP
9.47
XLogP3
8.5
Consensus LogP
9.56
Log S (ESOL)
-10.54
Class (ESOL)
Insoluble
Log S (Ali)
-11.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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