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CAS 91403-64-4 1,3,5-Tris[3-(2-oxiranyl)propyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione molecular structure lightbox
CAS RN: 91403-64-4

1,3,5-Tris[3-(2-oxiranyl)propyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260225 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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91403-64-4 / 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione

DTXSID901033356 | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[3-(2-oxiranyl)propyl]- | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(3-(2-oxiranyl)propyl)-

Standard CAS: 91403-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91403-64-4
Multi CAS
No
Molecular Formula
C18H27N3O6
Molecular Weight
381.400000
Exact Mass
381.189986
SMILES
C1C(O1)CCCN2C(=O)N(C(=O)N(C2=O)CCCC3CO3)CCCC4CO4
InChI
InChI=1S/C18H27N3O6/c22-16-19(7-1-4-13-10-25-13)17(23)21(9-3-6-15-12-27-15)18(24)20(16)8-2-5-14-11-26-14/h13-15H,1-12H2
InChIKey
UVMLJTNJURWGQW-UHFFFAOYSA-N
Synonyms
DTXSID901033356 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[3-(2-oxiranyl)propyl]- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(3-(2-oxiranyl)propyl)- RefChem:412548 DTXCID001518333

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.83
Rotatable bonds
12
H-bond acceptors
9
Molar refractivity
96.14
TPSA
103.59

LogP / Solubility

WLOGP
-0.29
MLOGP
-0.23
XLogP3
0.6
Consensus LogP
0.03
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-5.25

Drug-likeness / Medicinal Chemistry

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

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