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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
864235-83-6 / 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]propanoic acid
Basic Information
CAS
864235-83-6
Multi CAS
No
Molecular Formula
C20H21NO4S2
Molecular Weight
403.500000
Exact Mass
403.091201
InChI
InChI=1S/C20H21NO4S2/c22-19(23)9-11-26-27-12-10-21-20(24)25-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,21,24)(H,22,23)
InChIKey
FXHUKQIBGGQHPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
110.24
TPSA
75.63
LogP / Solubility
WLOGP
4.38
MLOGP
3.88
XLogP3
3.2
Consensus LogP
3.82
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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