CAS RN: 926223-03-2
1H-1,4-Diazepine-1-acetic acid, hexahydro-, methyl ester
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS926223-03-2
- Purity/Analytical Methods: >99.0%
926223-03-2 / methyl 2-(1,4-diazepan-1-yl)acetate
Basic Information
CAS
926223-03-2
Multi CAS
No
Molecular Formula
C8H16N2O2
Molecular Weight
172.220000
Exact Mass
172.121178
InChI
InChI=1S/C8H16N2O2/c1-12-8(11)7-10-5-2-3-9-4-6-10/h9H,2-7H2,1H3
InChIKey
ALRNDADTPZFPJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.94
TPSA
41.57
LogP / Solubility
WLOGP
-0.55
MLOGP
-0.48
XLogP3
-0.1
Consensus LogP
-0.38
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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