Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >99%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2243000-24-8 / 10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decanoic acid
Basic Information
CAS
2243000-24-8
Multi CAS
No
Molecular Formula
C23H29N3O6
Molecular Weight
443.500000
Exact Mass
443.205636
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCCCCCCCCC(=O)O
InChI
InChI=1S/C23H29N3O6/c27-18-13-12-17(21(30)25-18)26-22(31)15-9-8-10-16(20(15)23(26)32)24-14-7-5-3-1-2-4-6-11-19(28)29/h8-10,17,24H,1-7,11-14H2,(H,28,29)(H,25,27,30)
InChIKey
BGTVAMUEPLYYJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
3
Molar refractivity
116.18
TPSA
132.88
LogP / Solubility
WLOGP
2.71
MLOGP
2.41
XLogP3
3.6
Consensus LogP
2.91
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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