CAS RN: 1824627-70-4
1,4-DIAZEPAN-6-ONE 2HCL
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1824627-70-4
- Purity/Analytical Methods: >99.0%
1824627-70-4 / 1,4-diazepan-6-one;dihydrochloride
Basic Information
CAS
1824627-70-4
Multi CAS
No
Molecular Formula
C5H12Cl2N2O
Molecular Weight
187.060000
Exact Mass
186.032668
SMILES
C1CNCC(=O)CN1.Cl.Cl
InChI
InChI=1S/C5H10N2O.2ClH/c8-5-3-6-1-2-7-4-5;;/h6-7H,1-4H2;2*1H
InChIKey
WEBCEHOLJORKMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.24
TPSA
41.13
LogP / Solubility
WLOGP
-0.41
MLOGP
-0.36
XLogP3
-0.41
Consensus LogP
-0.39
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
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)
-4.15
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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