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CAS 1894568-91-2 QQZFNVIRTSLEGO-AENDTGMFSA-N molecular structure lightbox
CAS RN: 1894568-91-2

QQZFNVIRTSLEGO-AENDTGMFSA-N

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1894568-91-2
  • Purity/Analytical Methods: >99.0%
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1894568-91-2 / (4R)-4,5-diamino-5-oxopentanoic acid;hydrochloride

Standard CAS: 1894568-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1894568-91-2
Multi CAS
No
Molecular Formula
C5H11ClN2O3
Molecular Weight
182.600000
Exact Mass
182.045820
SMILES
C(CC(=O)O)[C@H](C(=O)N)N.Cl
InChI
InChI=1S/C5H10N2O3.ClH/c6-3(5(7)10)1-2-4(8)9;/h3H,1-2,6H2,(H2,7,10)(H,8,9);1H/t3-;/m1./s1
InChIKey
QQZFNVIRTSLEGO-AENDTGMFSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
41.29
TPSA
106.41

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.81
XLogP3
-0.91
Consensus LogP
-0.88
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
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)
-4.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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