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CAS 82857-39-4 ent S-(+)-Atomoxetine Hydrochloride molecular structure lightbox
CAS RN: 82857-39-4

ent S-(+)-Atomoxetine Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260602 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82857-39-4
  • Purity/Analytical Methods: >99.0%
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82857-39-4 / N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride

Standard CAS: 82857-39-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82857-39-4
Multi CAS
Yes
Molecular Formula
C17H22CLNO
Molecular Weight
291.800000
Exact Mass
291.138992
InChI
InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m0./s1
InChIKey
LUCXVPAZUDVVBT-LMOVPXPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.78
TPSA
21.26

LogP / Solubility

WLOGP
4.15
MLOGP
3.66
XLogP3
4.15
Consensus LogP
3.99
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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