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CAS 1062606-12-5 (±)-Venlafaxine-d6 HCl molecular structure lightbox
CAS RN: 1062606-12-5

(±)-Venlafaxine-d6 HCl

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1062606-12-5
  • Purity/Analytical Methods: >99.0%
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1062606-12-5 / 1-[2-[bis(trideuteriomethyl)amino]-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

Venlafaxine-d6 (hydrochloride) | (+/-)-Venlafaxine-d6 HCl | Venlafaxine-D6.HCl

Standard CAS: 1062606-12-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1062606-12-5
Multi CAS
Yes
Molecular Formula
C17H27NO2
Molecular Weight
283.440000
Exact Mass
283.241840
SMILES
[2H]C([2H])([2H])N(CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O)C([2H])([2H])[2H]
InChI
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i1D3,2D3
InChIKey
PNVNVHUZROJLTJ-WFGJKAKNSA-N
Synonyms
Venlafaxine-d6 (hydrochloride) (+/-)-Venlafaxine-d6 HCl Venlafaxine-D6.HCl (+/-)-Venlafaxine-d6 HCl (N,N-dimethyl-d6) Cyclohexanol, 1-[2-[di(methyl-d3)amino]-1-(4-methoxyphenyl)ethyl]-, hydrochloride (1:1); Venlafaxine-D6 Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.32
TPSA
32.7

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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