![CAS 1240405-74-6 N-([4-(2-METHOXYPHENOXY)PHENYL]SULFONYL)VALINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4786698.gif)
CAS RN: 1240405-74-6
N-([4-(2-METHOXYPHENOXY)PHENYL]SULFONYL)VALINE
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.20260619 | 50mg / 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1240405-74-6
- Purity/Analytical Methods: >99.0%
1240405-74-6 / 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
Basic Information
CAS
1240405-74-6
Multi CAS
No
Molecular Formula
C18H21NO6S
Molecular Weight
379.400000
Exact Mass
379.108959
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2OC
InChI
InChI=1S/C18H21NO6S/c1-12(2)17(18(20)21)19-26(22,23)14-10-8-13(9-11-14)25-16-7-5-4-6-15(16)24-3/h4-12,17,19H,1-3H3,(H,20,21)
InChIKey
XVRJYMMZMYYTEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
96.09
TPSA
101.93
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
3.3
Consensus LogP
2.91
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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