CAS RN: 36930-63-9
1,5-I-AEDANS
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260228 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS36930-63-9
- Purity/Analytical Methods: >99.0%
36930-63-9 / 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
Basic Information
CAS
36930-63-9
Multi CAS
No
Molecular Formula
C14H15In2O4S
Molecular Weight
434.250000
Exact Mass
433.979730
InChI
InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)
InChIKey
ZMERMCRYYFRELX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
94.15
TPSA
95.5
LogP / Solubility
WLOGP
2.05
MLOGP
1.83
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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