CAS RN: 83654-05-1
1,6-BIS(CYCLOHEXYLOXIMINOCARBONYLAMINO)HEXANE
Product Availability
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8 package records6 with current stock2 grade groups
- Product code: starshine_CAS83654-05-1
- Purity/Analytical Methods: >99.0%
83654-05-1 / (cyclohexylideneamino) N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbamate
Basic Information
CAS
83654-05-1
Multi CAS
Yes
Molecular Formula
C20H34N4O4
Molecular Weight
394.500000
Exact Mass
394.258006
InChI
InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)
InChIKey
RXSVYGIGWRDVQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.8
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
108.48
TPSA
101.38
LogP / Solubility
WLOGP
4.64
MLOGP
4.11
XLogP3
3.5
Consensus LogP
4.08
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.83
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
2.5
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