CAS RN: 887591-82-4
1-BENZHYDRYL-AZETIDINE-3-CARBOXYLIC ACID ETHYL ESTER
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS887591-82-4
- Purity/Analytical Methods: >99.0%
887591-82-4 / ethyl 1-benzhydrylazetidine-3-carboxylate
Basic Information
CAS
887591-82-4
Multi CAS
No
Molecular Formula
C19H21NO2
Molecular Weight
295.400000
Exact Mass
295.157229
InChI
InChI=1S/C19H21NO2/c1-2-22-19(21)17-13-20(14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKey
BSXVAZZGSMOSNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
86.42
TPSA
29.54
LogP / Solubility
WLOGP
3.27
MLOGP
2.89
XLogP3
3.5
Consensus LogP
3.22
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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