CAS RN: 75288-96-9
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Product Availability
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8 package records6 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250402 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS75288-96-9
- Purity/Analytical Methods: >99.0%
75288-96-9 / 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide
Basic Information
CAS
75288-96-9
Multi CAS
No
Molecular Formula
C28H42N4O6
Molecular Weight
530.700000
Exact Mass
530.310435
InChI
InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)
InChIKey
IOLDDENZPBFBHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
8
Molar refractivity
146.41
TPSA
163.18
LogP / Solubility
WLOGP
2.05
MLOGP
1.84
XLogP3
1.8
Consensus LogP
1.9
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5
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
4
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