CAS RN: 1886010-85-0
4,4′,4”,4”’-((1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetrayl)tetrakis(methylene))tetrabenzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260129 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1886010-85-0
- Purity/Analytical Methods: >99.0%
1886010-85-0 / 4-[[4,8,11-tris[(4-carboxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoic acid
Basic Information
CAS
1886010-85-0
Multi CAS
No
Molecular Formula
C42H48N4O8
Molecular Weight
736.900000
Exact Mass
736.347215
SMILES
C1CN(CCN(CCCN(CCN(C1)CC2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)C(=O)O)CC4=CC=C(C=C4)C(=O)O)CC5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C42H48N4O8/c47-39(48)35-11-3-31(4-12-35)27-43-19-1-20-44(28-32-5-13-36(14-6-32)40(49)50)24-26-46(30-34-9-17-38(18-10-34)42(53)54)22-2-21-45(25-23-43)29-33-7-15-37(16-8-33)41(51)52/h3-18H,1-2,19-30H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKey
IPVVCENEGHASDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
4
Molar refractivity
203.95
TPSA
162.16
LogP / Solubility
WLOGP
5.58
MLOGP
4.98
XLogP3
-4.2
Consensus LogP
2.12
Log S (ESOL)
-7.46
Class (ESOL)
Insoluble
Log S (Ali)
-9.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.52
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
Yes
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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