CAS RN: 1254035-84-1
AZD1979
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1254035-84-1
- Purity/Analytical Methods: >99.0%
1254035-84-1 / [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenoxy]azetidin-1-yl]methanone
Basic Information
CAS
1254035-84-1
Multi CAS
No
Molecular Formula
C25H26N4O5
Molecular Weight
462.500000
Exact Mass
462.190320
SMILES
COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC6(C5)COC6
InChI
InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3
InChIKey
BKKPIQPFRAPEAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
121.58
TPSA
90.16
LogP / Solubility
WLOGP
2.48
MLOGP
2.21
XLogP3
2
Consensus LogP
2.23
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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