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CAS 1246820-31-4 N-Benzy N,N-DidesMethyl TriMebutine-d5 molecular structure lightbox
CAS RN: 1246820-31-4

N-Benzy N,N-DidesMethyl TriMebutine-d5

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1246820-31-4
  • Purity/Analytical Methods: >99.0%
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1246820-31-4 / [2-(benzylamino)-3,3,4,4,4-pentadeuterio-2-phenylbutyl] 3,4,5-trimethoxybenzoate

Standard CAS: 1246820-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246820-31-4
Multi CAS
No
Molecular Formula
C27H31NO5
Molecular Weight
454.600000
Exact Mass
454.251607
SMILES
[2H]C([2H])([2H])C([2H])([2H])C(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)NCC3=CC=CC=C3
InChI
InChI=1S/C27H31NO5/c1-5-27(22-14-10-7-11-15-22,28-18-20-12-8-6-9-13-20)19-33-26(29)21-16-23(30-2)25(32-4)24(17-21)31-3/h6-17,28H,5,18-19H2,1-4H3/i1D3,5D2
InChIKey
XPPNVWKMCVDPAT-RPIBLTHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
128.07
TPSA
66.02

LogP / Solubility

WLOGP
4.96
MLOGP
4.4
XLogP3
5
Consensus LogP
4.79
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.02
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)
-1.94

Drug-likeness / Medicinal Chemistry

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

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