CAS RN: 2231405-65-3
DiAzK
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS2231405-65-3
- Purity/Analytical Methods: >99.0%
2231405-65-3 / (2S)-2-amino-6-[3-(3-methyldiazirin-3-yl)propoxycarbonylamino]hexanoic acid
Basic Information
CAS
2231405-65-3
Multi CAS
No
Molecular Formula
C12H22N4O4
Molecular Weight
286.330000
Exact Mass
286.164105
SMILES
CC1(N=N1)CCCOC(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H22N4O4/c1-12(15-16-12)6-4-8-20-11(19)14-7-3-2-5-9(13)10(17)18/h9H,2-8,13H2,1H3,(H,14,19)(H,17,18)/t9-/m0/s1
InChIKey
RZJVINTUKBDURT-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
71.31
TPSA
126.37
LogP / Solubility
WLOGP
1.26
MLOGP
1.12
XLogP3
-1.6
Consensus LogP
0.26
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.76
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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