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CAS 946524-41-0 (5Z,8Z,11Z,14Z,17Z)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)icosa-5,8,11,14,17-pentaenamide molecular structure lightbox
CAS RN: 946524-41-0

(5Z,8Z,11Z,14Z,17Z)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)icosa-5,8,11,14,17-pentaenamide

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Batchno.20250331 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS946524-41-0
  • Purity/Analytical Methods: >99.0%
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946524-41-0 / (5Z,8Z,11Z,14Z,17Z)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)icosa-5,8,11,14,17-pentaenamide

Standard CAS: 946524-41-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
946524-41-0
Multi CAS
Yes
Molecular Formula
C22H35NO2
Molecular Weight
349.500000
Exact Mass
349.291886
InChI
InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-/i20D2,21D2
InChIKey
OVKKNJPJQKTXIT-CFUIKADRSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.5
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
2
Molar refractivity
108.41
TPSA
49.33

LogP / Solubility

WLOGP
5.02
MLOGP
4.43
XLogP3
4.7
Consensus LogP
4.72
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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