CAS RN: 62217-71-4
TETRADECANOIC-14,14,14-D3 ACID
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS62217-71-4
- Purity/Analytical Methods: >99.0%
62217-71-4 / 14,14,14-trideuteriotetradecanoic acid
Basic Information
CAS
62217-71-4
Multi CAS
No
Molecular Formula
C14H28O2
Molecular Weight
231.390000
Exact Mass
231.227760
InChI
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i1D3
InChIKey
TUNFSRHWOTWDNC-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.93
Rotatable bonds
12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.71
TPSA
37.3
LogP / Solubility
WLOGP
4.77
MLOGP
4.2
XLogP3
5.3
Consensus LogP
4.76
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.55
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)
-0.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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