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 | Shenzhen | Inquiry |
401620-74-4 / 3-(2-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
401620-74-4
Multi CAS
Yes
Molecular Formula
C25H20N2O4
Molecular Weight
412.400000
Exact Mass
412.142307
InChI
InChI=1S/C25H20N2O4/c26-14-17-8-2-1-7-16(17)13-23(24(28)29)27-25(30)31-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKey
ACFGBBASKOIPEW-HSZRJFAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.49
TPSA
99.42
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
4.4
Consensus LogP
4.04
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.33
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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- CAS RN: 401797-02-2
- Product Code: SSC-148208
