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CAS 39162-75-9 Calcium dihydrogen di-L-aspartate molecular structure lightbox
CAS RN: 39162-75-9

Calcium dihydrogen di-L-aspartate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS39162-75-9
  • Purity/Analytical Methods: >99.0%
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39162-75-9 / calcium bis((2S)-2-amino-4-hydroxy-4-oxobutanoate)

Standard CAS: 39162-75-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39162-75-9
Multi CAS
Yes
Molecular Formula
C8H12CAN2O8
Molecular Weight
304.270000
Exact Mass
304.021956
InChI
InChI=1S/2C4H7NO4.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1
InChIKey
VAFAEQCKZBKRLZ-CEOVSRFSSA-L

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
56.22
TPSA
206.9

LogP / Solubility

WLOGP
-5.3
MLOGP
-4.66
XLogP3
-5.3
Consensus LogP
-5.09
Log S (ESOL)
2.01
Class (ESOL)
Highly soluble
Log S (Ali)
1.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.04
Class (SILICOS-IT)
Highly 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)
-8.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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