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CAS 130508-46-2 N,N’-Bis[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroxy-1-(3,4-dihydroxyphenyl)naphthalene-2,3-dicarboxamide molecular structure lightbox
CAS RN: 130508-46-2

N,N’-Bis[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroxy-1-(3,4-dihydroxyphenyl)naphthalene-2,3-dicarboxamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS130508-46-2
  • Purity/Analytical Methods: >99.0%
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130508-46-2 / 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide

Standard CAS: 130508-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130508-46-2
Multi CAS
No
Molecular Formula
C34H30N2O8
Molecular Weight
594.600000
Exact Mass
594.200216
SMILES
C1=CC(=CC=C1CCNC(=O)C2=C(C(=C3C=C(C(=CC3=C2)O)O)C4=CC(=C(C=C4)O)O)C(=O)NCCC5=CC=C(C=C5)O)O
InChI
InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)
InChIKey
CLNINZAIEQRASP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
28
Fraction Csp3
0.12
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
8
Molar refractivity
164.33
TPSA
179.58

LogP / Solubility

WLOGP
4.69
MLOGP
4.17
XLogP3
5.1
Consensus LogP
4.65
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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