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CAS 932013-08-6 2-aMino-3′,6′-bis(ethylaMino)-2′,7′-diMethylspiro〔isoindoline-1,9′-xanthen〕-3-one molecular structure lightbox
CAS RN: 932013-08-6

2-aMino-3′,6′-bis(ethylaMino)-2′,7′-diMethylspiro〔isoindoline-1,9′-xanthen〕-3-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250624 5mg / 25mg / 100mg Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS932013-08-6
  • Purity/Analytical Methods: >99.0%
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932013-08-6 / 2-amino-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

Standard CAS: 932013-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
932013-08-6
Multi CAS
No
Molecular Formula
C26H28N4O2
Molecular Weight
428.500000
Exact Mass
428.221226
InChI
InChI=1S/C26H28N4O2/c1-5-28-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(31)30(26)27)20-12-16(4)22(29-6-2)14-24(20)32-23/h7-14,28-29H,5-6,27H2,1-4H3
InChIKey
QUMMHDKUYXGXQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
127.44
TPSA
79.62

LogP / Solubility

WLOGP
4.89
MLOGP
4.33
XLogP3
4.4
Consensus LogP
4.54
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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