CAS RN: 2380230-73-7
NF-56-EJ40
Product Availability
Choose a grade to view its available package options.
5 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250225 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2380230-73-7
- Purity/Analytical Methods: >99.0%
2380230-73-7 / 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzoyl]amino]phenyl]acetic acid
Basic Information
CAS
2380230-73-7
Multi CAS
No
Molecular Formula
C27H29N3O3
Molecular Weight
443.500000
Exact Mass
443.220892
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC=C4CC(=O)O
InChI
InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
InChIKey
UTWXDNZWMQAUKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
130.39
TPSA
72.88
LogP / Solubility
WLOGP
3.98
MLOGP
3.53
XLogP3
1.2
Consensus LogP
2.9
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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