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CAS 1021934-03-1 (S)-O-Desmethyl Venlafaxine N-Oxide molecular structure lightbox
CAS RN: 1021934-03-1

(S)-O-Desmethyl Venlafaxine N-Oxide

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250108 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1021934-03-1
  • Purity/Analytical Methods: >99.0%
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1021934-03-1 / (2S)-2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)-N,N-dimethylethanamine oxide

(S)-O-Desmethyl Venlafaxine N-Oxide | orb1692282 | ARD193581

Standard CAS: 1021934-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1021934-03-1
Multi CAS
No
Molecular Formula
C16H25NO3
Molecular Weight
279.370000
Exact Mass
279.183444
SMILES
C[N+](C)(C[C@H](C1=CC=C(C=C1)O)C2(CCCCC2)O)[O-]
InChI
InChI=1S/C16H25NO3/c1-17(2,20)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/t15-/m1/s1
InChIKey
CZFVXEWRFNKSSC-OAHLLOKOSA-N
Synonyms
(S)-O-Desmethyl Venlafaxine N-Oxide orb1692282 ARD193581 AKOS040756247 HY-131254

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
79.23
TPSA
63.52

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2
Consensus LogP
2.39
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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