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 | Hong Kong | Inquiry |
5599-44-0 / methyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate
Basic Information
CAS
5599-44-0
Multi CAS
No
Molecular Formula
C18H17NO3
Molecular Weight
295.300000
Exact Mass
295.120843
InChI
InChI=1S/C18H17NO3/c1-21-18(20)9-14-11-19-17-8-7-15(10-16(14)17)22-12-13-5-3-2-4-6-13/h2-8,10-11,19H,9,12H2,1H3
InChIKey
CVNVZZJUGJPNON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.79
TPSA
51.32
LogP / Solubility
WLOGP
3.46
MLOGP
3.06
XLogP3
3.3
Consensus LogP
3.27
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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8-METHYLDECANOIC ACID
- CAS RN: 5601-60-5
- Product Code: starshine_CAS5601-60-5
- Purity/Analytical method: >99.0%
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