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CAS 44520-54-9 D-ALLO-THREONINOL molecular structure lightbox
CAS RN: 44520-54-9

D-ALLO-THREONINOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS44520-54-9
  • Purity/Analytical Methods: >99.0%
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44520-54-9 / (2S,3R)-2-aminobutane-1,3-diol

Standard CAS: 44520-54-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
44520-54-9
Multi CAS
Yes
Molecular Formula
C4H11NO2
Molecular Weight
105.140000
Exact Mass
105.078979
InChI
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4+/m1/s1
InChIKey
MUVQIIBPDFTEKM-DMTCNVIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
26.74
TPSA
66.48

LogP / Solubility

WLOGP
-1.31
MLOGP
-1.17
XLogP3
-1.6
Consensus LogP
-1.36
Log S (ESOL)
0.47
Class (ESOL)
Highly soluble
Log S (Ali)
0.53
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.51
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)
-4.29

Drug-likeness / Medicinal Chemistry

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

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