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CAS 38176-02-2 (+)-[3-cyano-3-(3,4-dimethoxyphenyl)hex-6-yl](5,6-dimethoxyphenethyl)methylammonium chloride molecular structure lightbox
CAS RN: 38176-02-2

(+)-[3-cyano-3-(3,4-dimethoxyphenyl)hex-6-yl](5,6-dimethoxyphenethyl)methylammonium chloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS38176-02-2
  • Purity/Analytical Methods: >99.0%
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38176-02-2 / (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride

Standard CAS: 38176-02-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38176-02-2
Multi CAS
Yes
Molecular Formula
C27H41CLN2O5
Molecular Weight
509.100000
Exact Mass
508.270400
InChI
InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H/t27-;/m1./s1
InChIKey
DOQPXTMNIUCOSY-HZPIKELBSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
2
Molar refractivity
142.52
TPSA
95.45

LogP / Solubility

WLOGP
4.69
MLOGP
4.16
XLogP3
4.69
Consensus LogP
4.51
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

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

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