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CAS 89805-39-0 YS-035 HYDROCHLORIDE molecular structure lightbox
CAS RN: 89805-39-0

YS-035 HYDROCHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250525 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS89805-39-0
  • Purity/Analytical Methods: >99.0%
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89805-39-0 / bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium chloride

Standard CAS: 89805-39-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89805-39-0
Multi CAS
Yes
Molecular Formula
C21H30CLNO4
Molecular Weight
395.900000
Exact Mass
395.186336
InChI
InChI=1S/C21H29NO4.ClH/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5;/h6-9,14-15H,10-13H2,1-5H3;1H
InChIKey
GYBONEHHSUABAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
103.12
TPSA
41.36

LogP / Solubility

WLOGP
-0.98
MLOGP
-0.83
XLogP3
-0.98
Consensus LogP
-0.93
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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