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
- Available purity: ≥95%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2158336-48-0 / 5-(6-aminohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;hydrochloride
Basic Information
CAS
2158336-48-0
Multi CAS
No
Molecular Formula
C31H37ClN4O4
Molecular Weight
565.100000
Exact Mass
564.250333
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCCCCCN)C(=O)[O-].Cl
InChI
InChI=1S/C31H36N4O4.ClH/c1-34(2)21-10-13-24-27(18-21)39-28-19-22(35(3)4)11-14-25(28)29(24)23-12-9-20(17-26(23)31(37)38)30(36)33-16-8-6-5-7-15-32;/h9-14,17-19H,5-8,15-16,32H2,1-4H3,(H-,33,36,37,38);1H
InChIKey
VPOLLACBGNYGIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
161.15
TPSA
114.64
LogP / Solubility
WLOGP
3.34
MLOGP
2.98
XLogP3
3.34
Consensus LogP
3.22
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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