CAS RN: 413606-16-3
MB-11
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS413606-16-3
- Purity/Analytical Methods: >99.0%
413606-16-3 / 2-(4-bromonaphthalen-1-yl)oxy-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
Basic Information
CAS
413606-16-3
Multi CAS
Yes
Molecular Formula
BC17H12O4Rn3S
Molecular Weight
434.300000
Exact Mass
432.973190
InChI
InChI=1S/C17H12BrN3O4S/c18-14-6-7-15(13-4-2-1-3-12(13)14)25-10-16(22)20-19-9-11-5-8-17(26-11)21(23)24/h1-9H,10H2,(H,20,22)
InChIKey
WINFLSGAKLBJTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
103.85
TPSA
93.83
LogP / Solubility
WLOGP
4.1
MLOGP
3.64
XLogP3
5
Consensus LogP
4.25
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.46
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
2.5
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