CAS RN: 407627-51-4
3H-Indole-3-hexanoic acid, 2,3-dimethyl-5-sulfo-
- Product code: SSC-149103
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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
407627-51-4 / 6-(2,3-dimethyl-5-sulfoindol-3-yl)hexanoic acid
Basic Information
CAS
407627-51-4
Multi CAS
No
Molecular Formula
C16H21NO5S
Molecular Weight
339.400000
Exact Mass
339.114044
InChI
InChI=1S/C16H21NO5S/c1-11-16(2,9-5-3-4-6-15(18)19)13-10-12(23(20,21)22)7-8-14(13)17-11/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKey
GHCMZZOTVCLUBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.1
TPSA
104.03
LogP / Solubility
WLOGP
3.33
MLOGP
2.95
XLogP3
1.8
Consensus LogP
2.69
Log S (ESOL)
-3.77
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- CAS RN: 407634-05-3
- Product Code: SSC-149106
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