CAS RN: 17616-03-4
1-DODECYL-PYRROLE-2,5-DIONE
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS17616-03-4
- Purity/Analytical Methods: >99.0%
17616-03-4 / 1-dodecylpyrrole-2,5-dione
Basic Information
CAS
17616-03-4
Multi CAS
No
Molecular Formula
C16H27NO2
Molecular Weight
265.390000
Exact Mass
265.204179
SMILES
CCCCCCCCCCCCN1C(=O)C=CC1=O
InChI
InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19/h12-13H,2-11,14H2,1H3
InChIKey
SJLLJZNSZJHXQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
77.7
TPSA
37.38
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
6
Consensus LogP
4.4
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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