CAS RN: 91037-65-9
ARG-GLY-ASP-SER
Product Availability
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS91037-65-9
- Purity/Analytical Methods: >99.0%
91037-65-9 / (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
Basic Information
CAS
91037-65-9
Multi CAS
Yes
Molecular Formula
C15H27N7O8
Molecular Weight
433.420000
Exact Mass
433.192111
InChI
InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1
InChIKey
NNRFRJQMBSBXGO-CIUDSAMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.6
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
9
Molar refractivity
101.73
TPSA
272.55
LogP / Solubility
WLOGP
-5
MLOGP
-4.37
XLogP3
-7.3
Consensus LogP
-5.56
Log S (ESOL)
1.54
Class (ESOL)
Highly soluble
Log S (Ali)
0.49
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.01
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)
-8.91
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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