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CAS 158276-23-4 H-LYS(NICOTINOYL)-OH HCL molecular structure lightbox
CAS RN: 158276-23-4

H-LYS(NICOTINOYL)-OH HCL

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Batchno.20260125 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS158276-23-4
  • Purity/Analytical Methods: >99.0%
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158276-23-4 / (2S)-2-amino-6-(pyridine-3-carbonylamino)hexanoic acid;hydrochloride

Standard CAS: 158276-23-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158276-23-4
Multi CAS
No
Molecular Formula
C12H18ClN3O3
Molecular Weight
287.740000
Exact Mass
287.103669
SMILES
C1=CC(=CN=C1)C(=O)NCCCC[C@@H](C(=O)O)N.Cl
InChI
InChI=1S/C12H17N3O3.ClH/c13-10(12(17)18)5-1-2-7-15-11(16)9-4-3-6-14-8-9;/h3-4,6,8,10H,1-2,5,7,13H2,(H,15,16)(H,17,18);1H/t10-;/m0./s1
InChIKey
CCWKVAIEPHOTKE-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.28
TPSA
105.31

LogP / Solubility

WLOGP
0.82
MLOGP
0.73
XLogP3
0.82
Consensus LogP
0.79
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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