CAS RN: 1132749-48-4
N’-hydroxy-N-(2,3,4,5,6-pentadeuteriophenyl)octanediamide
Product Availability
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- Product code: starshine_CAS1132749-48-4
- Purity/Analytical Methods: >99.0%
1132749-48-4 / N'-hydroxy-N-(2,3,4,5,6-pentadeuteriophenyl)octanediamide
Suberoylanilide-d5 Hydroxamic Acid | Vorinostat-d5 | SAHA-d5
Basic Information
CAS
1132749-48-4
Multi CAS
Yes
Molecular Formula
C14H20N2O3
Molecular Weight
269.350000
Exact Mass
269.178776
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])NC(=O)CCCCCCC(=O)NO)[2H])[2H]
InChI
InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/i3D,4D,5D,8D,9D
InChIKey
WAEXFXRVDQXREF-YQYLVRRTSA-N
Synonyms
Suberoylanilide-d5 Hydroxamic Acid
Vorinostat-d5
SAHA-d5
N'-hydroxy-N-(2,3,4,5,6-pentadeuteriophenyl)octanediamide
SAHA-d5; N-Hydroxy-N'-phenyl-d5-octanediamide; Zolinza-d5; Vorinostat-d5
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
3
Molar refractivity
72.7
TPSA
78.43
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
1.9
Consensus LogP
2.18
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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