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CAS 65882-12-4 AC-LYS(AC)-D-ALA-D-LACTIC ACID molecular structure lightbox
CAS RN: 65882-12-4

AC-LYS(AC)-D-ALA-D-LACTIC ACID

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  • Product code: starshine_CAS65882-12-4
  • Purity/Analytical Methods: >99.0%
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65882-12-4 / 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoic acid

Standard CAS: 65882-12-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65882-12-4
Multi CAS
Yes
Molecular Formula
C16H27N3O7
Molecular Weight
373.400000
Exact Mass
373.184900
InChI
InChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)
InChIKey
LOEWINUIHJAOMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.69
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
90.93
TPSA
150.9

LogP / Solubility

WLOGP
-0.68
MLOGP
-0.58
XLogP3
-0.4
Consensus LogP
-0.55
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-5.48

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
4

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