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CAS 23536-15-4 NDI-C6 molecular structure lightbox
CAS RN: 23536-15-4

NDI-C6

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Batchno.20260216 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS23536-15-4
  • Purity/Analytical Methods: >99.0%
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23536-15-4 / 6,13-dihexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Standard CAS: 23536-15-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23536-15-4
Multi CAS
No
Molecular Formula
C26H30N2O4
Molecular Weight
434.500000
Exact Mass
434.220557
SMILES
CCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCCCC)C1=O
InChI
InChI=1S/C26H30N2O4/c1-3-5-7-9-15-27-23(29)17-11-13-19-22-20(14-12-18(21(17)22)24(27)30)26(32)28(25(19)31)16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKey
QGDZMDFMUJURJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.46
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
122.97
TPSA
74.76

LogP / Solubility

WLOGP
5.19
MLOGP
4.6
XLogP3
5.8
Consensus LogP
5.2
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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