CAS RN: 1370442-99-1
p-SCN-Bn-oxo-DO3A
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.20250107 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1370442-99-1
- Purity/Analytical Methods: >99.0%
1370442-99-1 / 2-[(9S)-7,10-bis(carboxymethyl)-9-[(4-isothiocyanatophenyl)methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
Basic Information
CAS
1370442-99-1
Multi CAS
No
Molecular Formula
C22H30N4O7S
Molecular Weight
494.600000
Exact Mass
494.183520
SMILES
C1CN(C[C@@H](N(CCOCCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O
InChI
InChI=1S/C22H30N4O7S/c27-20(28)13-24-5-6-25(14-21(29)30)12-19(11-17-1-3-18(4-2-17)23-16-34)26(15-22(31)32)8-10-33-9-7-24/h1-4,19H,5-15H2,(H,27,28)(H,29,30)(H,31,32)/t19-/m0/s1
InChIKey
VRELIIISCCUCHF-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
126.8
TPSA
143.21
LogP / Solubility
WLOGP
0.52
MLOGP
0.49
XLogP3
-4.7
Consensus LogP
-1.23
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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