CAS RN: 70363-83-6
DIBAC4(3)
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS70363-83-6
- Purity/Analytical Methods: >99.0%
70363-83-6 / 1,3-dibutyl-5-[3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
Basic Information
CAS
70363-83-6
Multi CAS
Yes
Molecular Formula
C27H40N4O6
Molecular Weight
516.600000
Exact Mass
516.294785
InChI
InChI=1S/C27H40N4O6/c1-5-9-16-28-22(32)20(23(33)29(26(28)36)17-10-6-2)14-13-15-21-24(34)30(18-11-7-3)27(37)31(25(21)35)19-12-8-4/h13-15,20H,5-12,16-19H2,1-4H3
InChIKey
ATJCYSYHWGQAET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.63
Rotatable bonds
14
H-bond acceptors
6
Molar refractivity
137.99
TPSA
115.38
LogP / Solubility
WLOGP
3.87
MLOGP
3.44
XLogP3
4.3
Consensus LogP
3.87
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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