CAS RN: 3436-54-2
NDI-N,S5211
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250419 | 2g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS3436-54-2
- Purity/Analytical Methods: >99.0%
3436-54-2 / 6,13-bis[3-(dimethylamino)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Basic Information
CAS
3436-54-2
Multi CAS
No
Molecular Formula
C24H28N4O4
Molecular Weight
436.500000
Exact Mass
436.211055
InChI
InChI=1S/C24H28N4O4/c1-25(2)11-5-13-27-21(29)15-7-9-17-20-18(10-8-16(19(15)20)22(27)30)24(32)28(23(17)31)14-6-12-26(3)4/h7-10H,5-6,11-14H2,1-4H3
InChIKey
JFCQULJQIZSKEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
121.02
TPSA
81.24
LogP / Solubility
WLOGP
1.94
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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