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CAS 87710-94-9 Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(2-aminoethyl)- molecular structure lightbox
CAS RN: 87710-94-9

Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(2-aminoethyl)-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251125 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS87710-94-9
  • Purity/Analytical Methods: >99.0%
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87710-94-9 / 7,18-bis(2-aminoethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Standard CAS: 87710-94-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87710-94-9
Multi CAS
No
Molecular Formula
C28H20N4O4
Molecular Weight
476.500000
Exact Mass
476.148455
InChI
InChI=1S/C28H20N4O4/c29-9-11-31-25(33)17-5-1-13-14-2-6-19-24-20(28(36)32(12-10-30)27(19)35)8-4-16(22(14)24)15-3-7-18(26(31)34)23(17)21(13)15/h1-8H,9-12,29-30H2
InChIKey
MLAXBGUZCGSTDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
20
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
136.49
TPSA
126.8

LogP / Solubility

WLOGP
2.85
MLOGP
2.54
XLogP3
1.8
Consensus LogP
2.4
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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