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CAS 17735-98-7 13C,16C-DOCOSADIENOIC ACID molecular structure lightbox
CAS RN: 17735-98-7

13C,16C-DOCOSADIENOIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250518 5mg / 10mg / 25mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS17735-98-7
  • Purity/Analytical Methods: >99.0%
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17735-98-7 / (13Z,16Z)-docosa-13,16-dienoic acid

Standard CAS: 17735-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17735-98-7
Multi CAS
No
Molecular Formula
C22H40O2
Molecular Weight
336.600000
Exact Mass
336.302831
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-
InChIKey
HVGRZDASOHMCSK-HZJYTTRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.77
Rotatable bonds
18
H-bond acceptors
1
H-bond donors
1
Molar refractivity
105.46
TPSA
37.3

LogP / Solubility

WLOGP
7.44
MLOGP
6.57
XLogP3
8
Consensus LogP
7.34
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.51

Drug-likeness / Medicinal Chemistry

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

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