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CAS 1608996-73-1 H3NTN molecular structure lightbox
CAS RN: 1608996-73-1

H3NTN

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251216 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1608996-73-1
  • Purity/Analytical Methods: >99.0%
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1608996-73-1 / 6-[bis(6-carboxynaphthalen-2-yl)amino]naphthalene-2-carboxylic acid

Standard CAS: 1608996-73-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1608996-73-1
Multi CAS
No
Molecular Formula
C33H21NO6
Molecular Weight
527.500000
Exact Mass
527.136887
SMILES
C1=CC2=C(C=CC(=C2)N(C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)C=C1C(=O)O
InChI
InChI=1S/C33H21NO6/c35-31(36)25-4-1-22-16-28(10-7-19(22)13-25)34(29-11-8-20-14-26(32(37)38)5-2-23(20)17-29)30-12-9-21-15-27(33(39)40)6-3-24(21)18-30/h1-18H,(H,35,36)(H,37,38)(H,39,40)
InChIKey
KMOBUNLHXZTQGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
30
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
154.52
TPSA
115.14

LogP / Solubility

WLOGP
7.71
MLOGP
6.82
XLogP3
7.5
Consensus LogP
7.34
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-9.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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