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CAS 2216753-86-3 LYN-1604 HCl molecular structure lightbox
CAS RN: 2216753-86-3

LYN-1604 HCl

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251020 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2216753-86-3
  • Purity/Analytical Methods: >99.0%
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2216753-86-3 / 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone;hydrochloride

Standard CAS: 2216753-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2216753-86-3
Multi CAS
No
Molecular Formula
C33H44Cl3N3O2
Molecular Weight
621.100000
Exact Mass
619.249911
SMILES
CC(C)CN(CC(C)C)CC(=O)N1CCN(CC1)CC(C2=C(C=C(C=C2)Cl)Cl)OCC3=CC4=CC=CC=C4C=C3.Cl
InChI
InChI=1S/C33H43Cl2N3O2.ClH/c1-24(2)19-37(20-25(3)4)22-33(39)38-15-13-36(14-16-38)21-32(30-12-11-29(34)18-31(30)35)40-23-26-9-10-27-7-5-6-8-28(27)17-26;/h5-12,17-18,24-25,32H,13-16,19-23H2,1-4H3;1H
InChIKey
KWFDUNOLEJSFBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
1
Molar refractivity
174.32
TPSA
36.02

LogP / Solubility

WLOGP
7.58
MLOGP
6.72
XLogP3
7.58
Consensus LogP
7.29
Log S (ESOL)
-7.97
Class (ESOL)
Insoluble
Log S (Ali)
-10.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.43
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)
-1.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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