CAS RN: 15347-78-1
1,4-DIAMIDOXIMOBUTANE
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS15347-78-1
- Purity/Analytical Methods: >99.0%
15347-78-1 / 1-N',6-N'-dihydroxyhexanediimidamide
Basic Information
CAS
15347-78-1
Multi CAS
No
Molecular Formula
C6H14N4O2
Molecular Weight
174.200000
Exact Mass
174.111676
SMILES
C(C/C(=N/O)/N)CC/C(=N/O)/N
InChI
InChI=1S/C6H14N4O2/c7-5(9-11)3-1-2-4-6(8)10-12/h11-12H,1-4H2,(H2,7,9)(H2,8,10)
InChIKey
KKQNCWWVKWCZID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
45.29
TPSA
117.22
LogP / Solubility
WLOGP
0.04
MLOGP
0.03
XLogP3
-0.9
Consensus LogP
-0.28
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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