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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1807501-85-4 / 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
Basic Information
CAS
1807501-85-4
Multi CAS
No
Molecular Formula
C17H27NO5
Molecular Weight
325.400000
Exact Mass
325.188923
SMILES
C1CC2C(C2COC(=O)NCCOCCOCCO)CCC#C1
InChI
InChI=1S/C17H27NO5/c19-8-10-22-12-11-21-9-7-18-17(20)23-13-16-14-5-3-1-2-4-6-15(14)16/h14-16,19H,3-13H2,(H,18,20)
InChIKey
PEXDOIHAKXYTET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.82
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.79
TPSA
77.02
LogP / Solubility
WLOGP
1.18
MLOGP
1.05
XLogP3
1.4
Consensus LogP
1.21
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87
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
3.5
Customers Also Viewed
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exo-BCN-PEG2-Boc-Amine
- CAS RN: 1807501-87-6
- Product Code: starshine_CAS1807501-87-6
- Purity/Analytical method: >99.0%
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