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CAS 1177286-50-8 3-(2-Ethylphenoxy)azetidine molecular structure lightbox
CAS RN: 1177286-50-8

3-(2-Ethylphenoxy)azetidine

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  • Product code: starshine_CAS1177286-50-8
  • Purity/Analytical Methods: >99.0%
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1177286-50-8 / 3-(2-ethylphenoxy)azetidine

3-(2-ETHYLPHENOXY)AZETIDINE | MFCD09971223 | AKOS012078769

Standard CAS: 1177286-50-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1177286-50-8
Multi CAS
No
Molecular Formula
C11H15NO
Molecular Weight
177.240000
Exact Mass
177.115364
SMILES
CCC1=CC=CC=C1OC2CNC2
InChI
InChI=1S/C11H15NO/c1-2-9-5-3-4-6-11(9)13-10-7-12-8-10/h3-6,10,12H,2,7-8H2,1H3
InChIKey
NJGYOWSWKXYISQ-UHFFFAOYSA-N
Synonyms
3-(2-ETHYLPHENOXY)AZETIDINE MFCD09971223 AKOS012078769 SB51248 EN300-1847428

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.11
TPSA
21.26

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
2.6
Consensus LogP
1.87
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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