CAS RN: 223251-16-9
(4-(2-(azepan-1-yl)ethoxy)phenyl)Methanol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250316 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS223251-16-9
- Purity/Analytical Methods: >99.0%
223251-16-9 / [4-[2-(azepan-1-yl)ethoxy]phenyl]methanol
Basic Information
CAS
223251-16-9
Multi CAS
No
Molecular Formula
C15H23NO2
Molecular Weight
249.350000
Exact Mass
249.172879
SMILES
C1CCCN(CC1)CCOC2=CC=C(C=C2)CO
InChI
InChI=1S/C15H23NO2/c17-13-14-5-7-15(8-6-14)18-12-11-16-9-3-1-2-4-10-16/h5-8,17H,1-4,9-13H2
InChIKey
ZKBHEOTYTUPXAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.77
TPSA
32.7
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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