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CAS 1398510-92-3 (S)-3-(tert-butyl)-9a-(2-phenoxyethyl)-8,9,9a,10-tetrahydrofluoreno[1,2-d][1,2,3]triazol-7(3H)-one molecular structure lightbox
CAS RN: 1398510-92-3

(S)-3-(tert-butyl)-9a-(2-phenoxyethyl)-8,9,9a,10-tetrahydrofluoreno[1,2-d][1,2,3]triazol-7(3H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1398510-92-3
  • Purity/Analytical Methods: >99.0%
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1398510-92-3 / (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one

Standard CAS: 1398510-92-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398510-92-3
Multi CAS
No
Molecular Formula
C25H27N3O2
Molecular Weight
401.500000
Exact Mass
401.210327
SMILES
CC(C)(C)N1C2=C(C3=C(C=C2)C4=CC(=O)CC[C@]4(C3)CCOC5=CC=CC=C5)N=N1
InChI
InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1
InChIKey
LYLIIGQPIKTONH-RUZDIDTESA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
117.43
TPSA
57.01

LogP / Solubility

WLOGP
4.94
MLOGP
4.38
XLogP3
4
Consensus LogP
4.44
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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