CAS RN: 80584-91-4
2,4,6-Tri-(6-aminocaproic acid)-1,3,5-triazine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: LINT888197
80584-91-4 / 6-[[4,6-bis(5-carboxypentylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
Basic Information
CAS
80584-91-4
Multi CAS
No
Molecular Formula
C21H36N6O6
Molecular Weight
468.500000
Exact Mass
468.269633
InChI
InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)
InChIKey
BKKWPPMEXIXECW-UHFFFAOYSA-N
Physical Properties
Physical Description
Water or Solvent Wet Solid; Liquid; Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
21
H-bond acceptors
9
H-bond donors
6
Molar refractivity
123.61
TPSA
186.66
LogP / Solubility
WLOGP
3.04
MLOGP
2.71
XLogP3
2.6
Consensus LogP
2.78
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
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
2.5
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