[email protected]
CAS 87984-82-5 13(S)-HOTRE molecular structure lightbox
CAS RN: 87984-82-5

13(S)-HOTRE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250109 500μg In stock Shanghai Inquiry
  • Product code: starshine_CAS87984-82-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

87984-82-5 / (9E,11E,13R,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid

Standard CAS: 87984-82-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87984-82-5
Multi CAS
Yes
Molecular Formula
C18H30O3
Molecular Weight
294.400000
Exact Mass
294.219495
InChI
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
InChIKey
KLLGGGQNRTVBSU-FQSPHKRJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.61
Rotatable bonds
13
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.29
TPSA
57.53

LogP / Solubility

WLOGP
4.63
MLOGP
4.09
XLogP3
4.8
Consensus LogP
4.51
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.98
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)
-1.23

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

Customers Also Viewed

Get In Touch

Contact Us