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CAS 1216518-77-2 RAC-N-BENZYL-N-[2-HYDROXYL-2-(4-BENZYLOXY-3-FORMAMIDOPHENYL)-ETHYL]-3-(4-METHOXYPHENYL)-2-PROPYLAMINE-D6 molecular structure lightbox
CAS RN: 1216518-77-2

RAC-N-BENZYL-N-[2-HYDROXYL-2-(4-BENZYLOXY-3-FORMAMIDOPHENYL)-ETHYL]-3-(4-METHOXYPHENYL)-2-PROPYLAMINE-D6

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1216518-77-2
  • Purity/Analytical Methods: >99.0%
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1216518-77-2 / N-[5-[2-[benzyl-[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

Standard CAS: 1216518-77-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216518-77-2
Multi CAS
No
Molecular Formula
C33H36N2O4
Molecular Weight
530.700000
Exact Mass
530.305168
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])C1=CC=C(C=C1)OC)N(CC2=CC=CC=C2)CC(C3=CC(=C(C=C3)OCC4=CC=CC=C4)NC=O)O
InChI
InChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)/i1D3,19D2,25D
InChIKey
RVGUTXYKHMDBPX-WSCTVEDKSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
2
Molar refractivity
154.87
TPSA
71.03

LogP / Solubility

WLOGP
6.01
MLOGP
5.33
XLogP3
5.6
Consensus LogP
5.65
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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