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CAS 18104-45-5 (9Z,11E)-13-Hydroxy-9,11-octadecadienoic acid molecular structure lightbox
CAS RN: 18104-45-5

(9Z,11E)-13-Hydroxy-9,11-octadecadienoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251004 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18104-45-5
  • Purity/Analytical Methods: >99.0%
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18104-45-5 / (9Z,11E)-13-hydroxyoctadeca-9,11-dienoic acid

Standard CAS: 18104-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18104-45-5
Multi CAS
No
Molecular Formula
C18H32O3
Molecular Weight
296.400000
Exact Mass
296.235145
SMILES
CCCCCC(/C=C/C=C\CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
InChIKey
HNICUWMFWZBIFP-BSZOFBHHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.72
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.38
TPSA
57.53

LogP / Solubility

WLOGP
4.86
MLOGP
4.28
XLogP3
5.3
Consensus LogP
4.81
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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