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CAS 429692-85-3 (2S,2’S)-2,2′-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dipropanoic acid molecular structure lightbox
CAS RN: 429692-85-3

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

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250206 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS429692-85-3
  • Purity/Analytical Methods: >99.0%
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429692-85-3 / (2S)-2-[13-[(1S)-1-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: 429692-85-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
429692-85-3
Multi CAS
Yes
Molecular Formula
C20H14N2O8
Molecular Weight
410.300000
Exact Mass
410.075015
InChI
InChI=1S/C20H14N2O8/c1-7(19(27)28)21-15(23)9-3-5-11-14-12(6-4-10(13(9)14)16(21)24)18(26)22(17(11)25)8(2)20(29)30/h3-8H,1-2H3,(H,27,28)(H,29,30)/t7-,8-/m0/s1
InChIKey
RAYVOYSLMQHXBS-YUMQZZPRSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.14
TPSA
149.36

LogP / Solubility

WLOGP
0.98
MLOGP
0.89
XLogP3
1.1
Consensus LogP
0.99
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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
4

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