CAS RN: 1780259-94-0
ZK756326(dihydrochloride)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260630 | 5mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1780259-94-0
- Purity/Analytical Methods: >99.0%
1780259-94-0 / 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
Basic Information
CAS
1780259-94-0
Multi CAS
No
Molecular Formula
C21H30Cl2N2O3
Molecular Weight
429.400000
Exact Mass
428.163348
SMILES
C1CN(CCN1CCOCCO)CC2=CC(=CC=C2)OC3=CC=CC=C3.Cl.Cl
InChI
InChI=1S/C21H28N2O3.2ClH/c24-14-16-25-15-13-22-9-11-23(12-10-22)18-19-5-4-8-21(17-19)26-20-6-2-1-3-7-20;;/h1-8,17,24H,9-16,18H2;2*1H
InChIKey
MPACCEKWFGWZHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
117.08
TPSA
45.17
LogP / Solubility
WLOGP
3.45
MLOGP
3.06
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89
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
2.5
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