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 | Beijing | Inquiry |
879500-48-8 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methylphenyl)acetic acid
Basic Information
CAS
879500-48-8
Multi CAS
No
Molecular Formula
C24H21NO4
Molecular Weight
387.400000
Exact Mass
387.147058
InChI
InChI=1S/C24H21NO4/c1-15-8-2-3-9-16(15)22(23(26)27)25-24(28)29-14-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h2-13,21-22H,14H2,1H3,(H,25,28)(H,26,27)
InChIKey
NZNJRXYPNDCAEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
109.76
TPSA
75.63
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
4.7
Consensus LogP
4.49
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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