CAS RN: 53678-77-6
Muramyl Dipeptide
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS53678-77-6
- Purity/Analytical Methods: >99.0%
53678-77-6 / (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
Basic Information
CAS
53678-77-6
Multi CAS
Yes
Molecular Formula
C19H32N4O11
Molecular Weight
492.500000
Exact Mass
492.206758
InChI
InChI=1S/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)/t8-,9+,11+,12-,13+,15+,16+/m0/s1
InChIKey
MEJOVVKHFORGKW-HOMBLFBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.74
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
8
Molar refractivity
111.51
TPSA
246.84
LogP / Solubility
WLOGP
-4.33
MLOGP
-3.77
XLogP3
-3.7
Consensus LogP
-3.93
Log S (ESOL)
0.62
Class (ESOL)
Highly soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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