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CAS 906371-28-6 Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis[(1R,2R)-2-aminocyclohexyl]- molecular structure lightbox
CAS RN: 906371-28-6

Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis[(1R,2R)-2-aminocyclohexyl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS906371-28-6
  • Purity/Analytical Methods: >99.0%
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906371-28-6 / 6,13-bis[(1R,2R)-2-aminocyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Standard CAS: 906371-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
906371-28-6
Multi CAS
No
Molecular Formula
C26H28N4O4
Molecular Weight
460.500000
Exact Mass
460.211055
InChI
InChI=1S/C26H28N4O4/c27-17-5-1-3-7-19(17)29-23(31)13-9-11-15-22-16(12-10-14(21(13)22)24(29)32)26(34)30(25(15)33)20-8-4-2-6-18(20)28/h9-12,17-20H,1-8,27-28H2/t17-,18-,19-,20-/m1/s1
InChIKey
RERDXPKEIRVWQC-UAFMIMERSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
10
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
125.41
TPSA
126.8

LogP / Solubility

WLOGP
2.57
MLOGP
2.29
XLogP3
1.9
Consensus LogP
2.25
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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)
-3.7

Drug-likeness / Medicinal Chemistry

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

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