CAS RN: 1443211-72-0
Eleclazine
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1443211-72-0
- Purity/Analytical Methods: >99.0%
1443211-72-0 / 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
Basic Information
CAS
1443211-72-0
Multi CAS
No
Molecular Formula
C21H16F3N3O3
Molecular Weight
415.400000
Exact Mass
415.114376
SMILES
C1COC2=C(C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)N1CC4=NC=CC=N4
InChI
InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
InChIKey
YNUAEEJQYHYLMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
100.83
TPSA
64.55
LogP / Solubility
WLOGP
4.08
MLOGP
3.61
XLogP3
3.7
Consensus LogP
3.8
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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