CAS RN: 889573-69-7
8(S)-HETRE
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS889573-69-7
- Purity/Analytical Methods: >99.0%
889573-69-7 / (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid
Basic Information
CAS
889573-69-7
Multi CAS
Yes
Molecular Formula
C20H34O3
Molecular Weight
322.500000
Exact Mass
322.250795
InChI
InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+/t19-/m1/s1
InChIKey
SKIQVURLERJJCK-RDCCVJQZSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.65
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
2
Molar refractivity
97.52
TPSA
57.53
LogP / Solubility
WLOGP
5.41
MLOGP
4.78
XLogP3
5.7
Consensus LogP
5.3
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.85
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
3
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