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CAS 1062605-69-9 D,L-O-DesMethyl Venlafaxine-d6 molecular structure lightbox
CAS RN: 1062605-69-9

D,L-O-DesMethyl Venlafaxine-d6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250430 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1062605-69-9
  • Purity/Analytical Methods: >99.0%
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1062605-69-9 / 4-[2-[bis(trideuteriomethyl)amino]-1-(1-hydroxycyclohexyl)ethyl]phenol

rac-O-Desmethyl Venlafaxine-D6 | D,L-O-DESMETHYLVENLAFAXINE-D6 | 4-[2-[bis(trideuteriomethyl)amino]-1-(1-hydroxycyclohexyl)ethyl]phenol

Standard CAS: 1062605-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1062605-69-9
Multi CAS
No
Molecular Formula
C16H25NO2
Molecular Weight
269.410000
Exact Mass
269.226190
SMILES
[2H]C([2H])([2H])N(CC(C1=CC=C(C=C1)O)C2(CCCCC2)O)C([2H])([2H])[2H]
InChI
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/i1D3,2D3
InChIKey
KYYIDSXMWOZKMP-WFGJKAKNSA-N
Synonyms
rac-O-Desmethyl Venlafaxine-D6 D,L-O-DESMETHYLVENLAFAXINE-D6 4-[2-[bis(trideuteriomethyl)amino]-1-(1-hydroxycyclohexyl)ethyl]phenol O-Desmethyl Venlafaxine-d6 Desvenlafaxine-d6

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.44
TPSA
43.7

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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