CAS RN: 1817843-53-0
4-(2-Octyldodecyl)thiophene-2-carbonitrile
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1817843-53-0
- Purity/Analytical Methods: >99.0%
1817843-53-0 / 4-(2-octyldodecyl)thiophene-2-carbonitrile
Basic Information
CAS
1817843-53-0
Multi CAS
No
Molecular Formula
C25H43NS
Molecular Weight
389.700000
Exact Mass
389.311622
SMILES
CCCCCCCCCCC(CCCCCCCC)CC1=CSC(=C1)C#N
InChI
InChI=1S/C25H43NS/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-24-20-25(21-26)27-22-24/h20,22-23H,3-19H2,1-2H3
InChIKey
CLOWSUHHPUTIAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.8
Rotatable bonds
18
H-bond acceptors
2
Molar refractivity
121.45
TPSA
23.79
LogP / Solubility
WLOGP
9.06
MLOGP
8
XLogP3
11.9
Consensus LogP
9.65
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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