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CAS 30840-02-9 3,3′-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dipropanoic acid molecular structure lightbox
CAS RN: 30840-02-9

3,3′-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dipropanoic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251218 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS30840-02-9
  • Purity/Analytical Methods: >99.0%
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30840-02-9 / 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid

Standard CAS: 30840-02-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30840-02-9
Multi CAS
No
Molecular Formula
C20H14N2O8
Molecular Weight
410.300000
Exact Mass
410.075015
InChI
InChI=1S/C20H14N2O8/c23-13(24)5-7-21-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(21)29)20(30)22(18(10)28)8-6-14(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)
InChIKey
ZEZKVZVQCFLZIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.19
TPSA
149.36

LogP / Solubility

WLOGP
0.98
MLOGP
0.89
XLogP3
0.1
Consensus LogP
0.66
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53

Drug-likeness / Medicinal Chemistry

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

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