CAS RN: 21715-46-8
Etifoxine
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS21715-46-8
- Purity/Analytical Methods: >99.0%
21715-46-8 / 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
Basic Information
CAS
21715-46-8
Multi CAS
No
Molecular Formula
C17H17ClN2O
Molecular Weight
300.800000
Exact Mass
300.102941
SMILES
CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3
InChI
InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
InChIKey
IBYCYJFUEJQSMK-UHFFFAOYSA-N
Physical Properties
Melting Point
90-92
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
87.03
TPSA
33.62
LogP / Solubility
WLOGP
4.42
MLOGP
3.9
XLogP3
4.1
Consensus LogP
4.14
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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