CAS RN: 65673-63-4
HA14-1
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS65673-63-4
- Purity/Analytical Methods: >99.0%
65673-63-4 / ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
Basic Information
CAS
65673-63-4
Multi CAS
Yes
Molecular Formula
BC17H17O5Rn2
Molecular Weight
409.200000
Exact Mass
408.032080
InChI
InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
InChIKey
SXJDCULZDFWMJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
91.09
TPSA
111.64
LogP / Solubility
WLOGP
2.36
MLOGP
2.1
XLogP3
3
Consensus LogP
2.49
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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