CAS RN: 507456-54-4
N-(1,1-dioxidotetrahydro-3-thienyl)-N,N,N-trimethylurea
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS507456-54-4
- Purity/Analytical Methods: >99.0%
507456-54-4 / 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea
Basic Information
CAS
507456-54-4
Multi CAS
No
Molecular Formula
C8H16N2O3S
Molecular Weight
220.290000
Exact Mass
220.088164
InChI
InChI=1S/C8H16N2O3S/c1-9(2)8(11)10(3)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3
InChIKey
YBDUCJOFQJTISO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.9
TPSA
57.69
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.19
XLogP3
-0.7
Consensus LogP
-0.37
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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