CAS RN: 220439-24-7
2-DiethylaMinoethylHexanoate2-Hydroxypropane-1,2,3-tricarboxylate
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS220439-24-7
- Purity/Analytical Methods: >99.0%
220439-24-7 / 2-(diethylamino)ethyl hexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
Basic Information
CAS
220439-24-7
Multi CAS
No
Molecular Formula
C18H33NO9
Molecular Weight
407.500000
Exact Mass
407.215532
SMILES
CCCCCC(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C12H25NO2.C6H8O7/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
WSEXJHALMDNMRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.78
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
4
Molar refractivity
99.98
TPSA
161.67
LogP / Solubility
WLOGP
1.2
MLOGP
1.08
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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