CAS RN: 704888-90-4
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9 package records7 with current stock4 grade groups
- Product code: starshine_CAS704888-90-4
- Purity/Analytical Methods: >99.0%
704888-90-4 / N-hydroxy-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]acetamide
Basic Information
CAS
704888-90-4
Multi CAS
No
Molecular Formula
C17H20N2O5S
Molecular Weight
364.400000
Exact Mass
364.109293
InChI
InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)
InChIKey
PHGLPDURIUEELR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.92
TPSA
95.94
LogP / Solubility
WLOGP
2.19
MLOGP
1.95
XLogP3
2.4
Consensus LogP
2.18
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.39
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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