CAS RN: 20590-32-3
Mead acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS20590-32-3
- Purity/Analytical Methods: >99.0%
20590-32-3 / (5Z,8Z,11Z)-icosa-5,8,11-trienoic acid
Basic Information
CAS
20590-32-3
Multi CAS
No
Molecular Formula
C20H34O2
Molecular Weight
306.500000
Exact Mass
306.255880
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-
InChIKey
UNSRRHDPHVZAHH-YOILPLPUSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.65
Rotatable bonds
15
H-bond acceptors
1
H-bond donors
1
Molar refractivity
96.13
TPSA
37.3
LogP / Solubility
WLOGP
6.44
MLOGP
5.68
XLogP3
7
Consensus LogP
6.37
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
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)
-0.02
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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