CAS RN: 287194-40-5
DEHYDROXYMETHYLEPOXYQUINOMICIN
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS287194-40-5
- Purity/Analytical Methods: >99.0%
287194-40-5 / 2-hydroxy-N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)benzamide
Basic Information
CAS
287194-40-5
Multi CAS
Yes
Molecular Formula
C13H11NO5
Molecular Weight
261.230000
Exact Mass
261.063722
InChI
InChI=1S/C13H11NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,10-12,15,17H,(H,14,18)
InChIKey
IUOMATKBBPCLFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
63.33
TPSA
99.16
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.24
Consensus LogP
-0.17
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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