CAS RN: 54921-60-7
7-OXO-11-DODECENOIC ACID
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS54921-60-7
- Purity/Analytical Methods: >99.0%
54921-60-7 / 7-oxododec-11-enoic acid
Basic Information
CAS
54921-60-7
Multi CAS
No
Molecular Formula
C12H20O3
Molecular Weight
212.280000
Exact Mass
212.141245
InChI
InChI=1S/C12H20O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h2H,1,3-10H2,(H,14,15)
InChIKey
CDSFEDLMFNBDBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.78
TPSA
54.37
LogP / Solubility
WLOGP
2.95
MLOGP
2.59
XLogP3
2
Consensus LogP
2.51
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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