Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 0.25g, 100g, 1g
- Available purity: >95%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 5 In Stock | Beijing | Inquiry |
| 25g | >95% | 4 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 100g | >95% | 3 In Stock | Beijing | Inquiry |
| 1g | >95% | 2 In Stock | Shenzhen | Inquiry |
178119-94-3 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Basic Information
CAS
178119-94-3
Multi CAS
No
Molecular Formula
C26H22N2O5
Molecular Weight
442.500000
Exact Mass
442.152872
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O
InChI
InChI=1S/C26H22N2O5/c29-16-9-10-23-21(12-16)15(13-27-23)11-24(25(30)31)28-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,27,29H,11,14H2,(H,28,32)(H,30,31)/t24-/m0/s1
InChIKey
LORJESUTFPMFAV-DEOSSOPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
123.3
TPSA
111.65
LogP / Solubility
WLOGP
4.41
MLOGP
3.91
XLogP3
4.4
Consensus LogP
4.24
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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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