CAS RN: 2304444-48-0
Y5
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250610 | 100mg | In stock | Shanghai, Guangdong | Inquiry |
- Product code: starshine_CAS2304444-48-0
- Purity/Analytical Methods: >99.0%
2304444-48-0 / 2-[(2Z)-2-[[23-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
Basic Information
CAS
2304444-48-0
Multi CAS
No
Molecular Formula
C82H90N8O2S5
Molecular Weight
1380.000000
Exact Mass
1378.579030
SMILES
CCCCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCCCC)/C=C/9\C(=O)C1=CC=CC=C1C9=C(C#N)C#N)CC(CCCC)CC)CC(CCCC)CC)/C=C/1\C(=O)C2=CC=CC=C2C1=C(C#N)C#N
InChI
InChI=1S/C82H90N8O2S5/c1-7-13-17-19-21-23-25-27-29-41-59-63(43-61-65(53(45-83)46-84)55-37-31-33-39-57(55)75(61)91)93-81-73-79(95-77(59)81)67-69-70(88-97-87-69)68-72(71(67)89(73)49-51(11-5)35-15-9-3)90(50-52(12-6)36-16-10-4)74-80(68)96-78-60(42-30-28-26-24-22-20-18-14-8-2)64(94-82(74)78)44-62-66(54(47-85)48-86)56-38-32-34-40-58(56)76(62)92/h31-34,37-40,43-44,51-52H,7-30,35-36,41-42,49-50H2,1-6H3/b61-43-,62-44-
InChIKey
AQGSDAUCGRTLKJ-ZANQYWCJSA-N
Computed Properties
Structural Parameters
Heavy atom count
97
Aromatic heavy atom count
39
Fraction Csp3
0.46
Rotatable bonds
34
H-bond acceptors
15
Molar refractivity
412.2
TPSA
164.94
LogP / Solubility
WLOGP
25.2
MLOGP
22.32
XLogP3
26.5
Consensus LogP
24.67
Log S (ESOL)
-22.33
Class (ESOL)
Insoluble
Log S (Ali)
-29.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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