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: 10g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
82689-19-8 / tert-butyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
Basic Information
CAS
82689-19-8
Multi CAS
Yes
Molecular Formula
C16H22N2O3
Molecular Weight
290.360000
Exact Mass
290.163043
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-12(10-19)8-11-9-17-14-7-5-4-6-13(11)14/h4-7,9,12,17,19H,8,10H2,1-3H3,(H,18,20)
InChIKey
JEFQUFUAEKORKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
82.25
TPSA
74.35
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
