CAS RN: 312538-03-7
IQ 3
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS312538-03-7
- Purity/Analytical Methods: >99.0%
312538-03-7 / (indeno[1,2-b]quinoxalin-11-ylideneamino) furan-2-carboxylate
Basic Information
CAS
312538-03-7
Multi CAS
Yes
Molecular Formula
C20H11N3O3
Molecular Weight
341.300000
Exact Mass
341.080041
InChI
InChI=1S/C20H11N3O3/c24-20(16-10-5-11-25-16)26-23-18-13-7-2-1-6-12(13)17-19(18)22-15-9-4-3-8-14(15)21-17/h1-11H/b23-18+
InChIKey
WBSWWONMTZEOGS-PTGBLXJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
21
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
94.74
TPSA
77.58
LogP / Solubility
WLOGP
3.81
MLOGP
3.37
XLogP3
4.1
Consensus LogP
3.76
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-2.1
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
3.5
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