CAS RN: 1359752-95-6
(3R,4R)-A2-32-01
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1359752-95-6
- Purity/Analytical Methods: >99.0%
1359752-95-6 / (3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one
Basic Information
CAS
1359752-95-6
Multi CAS
No
Molecular Formula
C19H27NO2
Molecular Weight
301.400000
Exact Mass
301.204179
SMILES
C=CCCCCCCC[C@@H]1[C@H](OC1=O)CCC2=CN=CC=C2
InChI
InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2/t17-,18-/m1/s1
InChIKey
WBHVHPLFRGISDD-QZTJIDSGSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
88.44
TPSA
39.19
LogP / Solubility
WLOGP
4.47
MLOGP
3.95
XLogP3
5.3
Consensus LogP
4.57
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 1359764-39-8 (11bR)-4-hydroxy-2,6-bis(2,4,6-tricyclohexylphenyl)-4-oxide-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1359764-39-8.gif)
