CAS RN: 159788-00-8
4-(Dicyanomethylene)-2-methyl-6-(1,1,7,7-tetramethyljulolidyl-9-enyl)-4H-pyran
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251107 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS159788-00-8
- Purity/Analytical Methods: >99.0%
159788-00-8 / 2-[2-methyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
Basic Information
CAS
159788-00-8
Multi CAS
No
Molecular Formula
C27H29N3O
Molecular Weight
411.500000
Exact Mass
411.231063
SMILES
CC1=CC(=C(C#N)C#N)C=C(O1)/C=C/C2=CC3=C4C(=C2)C(CCN4CCC3(C)C)(C)C
InChI
InChI=1S/C27H29N3O/c1-18-12-20(21(16-28)17-29)15-22(31-18)7-6-19-13-23-25-24(14-19)27(4,5)9-11-30(25)10-8-26(23,2)3/h6-7,12-15H,8-11H2,1-5H3/b7-6+
InChIKey
DTZWGKCFKSJGPK-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
124.15
TPSA
60.05
LogP / Solubility
WLOGP
6.03
MLOGP
5.33
XLogP3
5.9
Consensus LogP
5.75
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
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)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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