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CAS 1444006-57-8 NDI12-2Br molecular structure lightbox
CAS RN: 1444006-57-8

NDI12-2Br

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1444006-57-8
  • Purity/Analytical Methods: >99.0%
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1444006-57-8 / 2,9-dibromo-6,13-didodecyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

Standard CAS: 1444006-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1444006-57-8
Multi CAS
No
Molecular Formula
C38H52Br2N2O4
Molecular Weight
760.600000
Exact Mass
760.227330
SMILES
CCCCCCCCCCCCN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CCCCCCCCCCCC)Br)C1=O)Br
InChI
InChI=1S/C38H52Br2N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-35(43)27-25-30(40)34-32-28(26-29(39)33(31(27)32)37(41)45)36(44)42(38(34)46)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKey
DADBAPPNAHMIMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
10
Fraction Csp3
0.63
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
193.77
TPSA
74.76

LogP / Solubility

WLOGP
11.4
MLOGP
10.1
XLogP3
13.7
Consensus LogP
11.73
Log S (ESOL)
-10.45
Class (ESOL)
Insoluble
Log S (Ali)
-14.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.71
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)
0.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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