CAS RN: 1380349-88-1
N-(4E)-TCO-L-lysine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1380349-88-1
- Purity/Analytical Methods: >99.0%
1380349-88-1 / (2S)-2-amino-6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexanoic acid
Basic Information
CAS
1380349-88-1
Multi CAS
No
Molecular Formula
C15H26N2O4
Molecular Weight
298.380000
Exact Mass
298.189257
SMILES
C1C/C=C/CCC(C1)OC(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h1-2,12-13H,3-11,16H2,(H,17,20)(H,18,19)/b2-1+/t12?,13-/m0/s1
InChIKey
FOGYUVXBYCZPFK-DEPXFHTKSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.96
TPSA
101.65
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
-0.3
Consensus LogP
1.27
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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