CAS RN: 1655-49-8
Nα,Nε-Bis(2,4-dinitrophenyl)-L-lysine
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: ICTD1051
- Purity/Analytical Methods: >97.0%(HPLC)
1655-49-8 / (2S)-2,6-bis(2,4-dinitroanilino)hexanoic acid
Basic Information
CAS
1655-49-8
Multi CAS
No
Molecular Formula
C18H18N6O10
Molecular Weight
478.400000
Exact Mass
478.108441
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)/t15-/m0/s1
InChIKey
XFVSVNWYIWINEC-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
13
H-bond acceptors
11
H-bond donors
3
Molar refractivity
116.89
TPSA
233.92
LogP / Solubility
WLOGP
3.47
MLOGP
3.08
XLogP3
4.7
Consensus LogP
3.75
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378
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