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CAS 40968-45-4 H-ARG-ALA-OH ACOH molecular structure lightbox
CAS RN: 40968-45-4

H-ARG-ALA-OH ACOH

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260219 100mg In stock Shanghai Inquiry
Batchno.20251104 1g In stock Shanghai Inquiry
Batchno.20260614 250mg In stock Shanghai Inquiry
Batchno.20260409 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS40968-45-4
  • Purity/Analytical Methods: >99.0%
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40968-45-4 / 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

Standard CAS: 40968-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40968-45-4
Multi CAS
Yes
Molecular Formula
C9H19N5O3
Molecular Weight
245.280000
Exact Mass
245.148789
InChI
InChI=1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1
InChIKey
WVRUNFYJIHNFKD-WDSKDSINSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
5
Molar refractivity
63.13
TPSA
156.82

LogP / Solubility

WLOGP
-2.04
MLOGP
-1.79
XLogP3
-4.5
Consensus LogP
-2.78
Log S (ESOL)
0.39
Class (ESOL)
Highly soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.4
Class (SILICOS-IT)
Very 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)
-5.67

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
2.5

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