CAS RN: 60117-17-1
Met-enkephalinamide
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS60117-17-1
- Purity/Analytical Methods: >99.0%
60117-17-1 / (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
Basic Information
CAS
60117-17-1
Multi CAS
Yes
Molecular Formula
C27H36N6O6S
Molecular Weight
572.700000
Exact Mass
572.241704
InChI
InChI=1S/C27H36N6O6S/c1-40-12-11-21(25(29)37)33-27(39)22(14-17-5-3-2-4-6-17)32-24(36)16-30-23(35)15-31-26(38)20(28)13-18-7-9-19(34)10-8-18/h2-10,20-22,34H,11-16,28H2,1H3,(H2,29,37)(H,30,35)(H,31,38)(H,32,36)(H,33,39)/t20-,21-,22-/m0/s1
InChIKey
HBDDEVHKKBWEQT-FKBYEOEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
7
Molar refractivity
152.01
TPSA
205.74
LogP / Solubility
WLOGP
-1.05
MLOGP
-0.88
XLogP3
-0.5
Consensus LogP
-0.81
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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