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CAS 1330189-05-3 N-Benzyl N-DeMethyl TriMebutine-d5 molecular structure lightbox
CAS RN: 1330189-05-3

N-Benzyl N-DeMethyl TriMebutine-d5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1330189-05-3
  • Purity/Analytical Methods: >99.0%
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1330189-05-3 / [2-[benzyl(methyl)amino]-3,3,4,4,4-pentadeuterio-2-phenylbutyl] 3,4,5-trimethoxybenzoate

Standard CAS: 1330189-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330189-05-3
Multi CAS
No
Molecular Formula
C28H33NO5
Molecular Weight
468.600000
Exact Mass
468.267257
SMILES
[2H]C([2H])([2H])C([2H])([2H])C(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)CC3=CC=CC=C3
InChI
InChI=1S/C28H33NO5/c1-6-28(23-15-11-8-12-16-23,29(2)19-21-13-9-7-10-14-21)20-34-27(30)22-17-24(31-3)26(33-5)25(18-22)32-4/h7-18H,6,19-20H2,1-5H3/i1D3,6D2
InChIKey
FTABTAJMFUXTFE-YRYIGFSMSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
132.7
TPSA
57.23

LogP / Solubility

WLOGP
5.31
MLOGP
4.7
XLogP3
5.5
Consensus LogP
5.17
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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