CAS RN: 841-73-6
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS841-73-6
- Purity/Analytical Methods: >99.0%
841-73-6 / 5-butyl-1-cyclohexyl-1,3-diazinane-2,4,6-trione
Basic Information
CAS
841-73-6
Multi CAS
Yes
Molecular Formula
C14H22N2O3
Molecular Weight
266.340000
Exact Mass
266.163043
InChI
InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)
InChIKey
DVEQCIBLXRSYPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.27
TPSA
66.48
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
2.9
Consensus LogP
2.35
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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