CAS RN: 847871-99-2
LenalidoMide (heMihydrate)
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS847871-99-2
- Purity/Analytical Methods: >99.0%
847871-99-2 / bis(3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);hydrate
Basic Information
CAS
847871-99-2
Multi CAS
Yes
Molecular Formula
C26H28N6O7
Molecular Weight
536.500000
Exact Mass
536.201947
InChI
InChI=1S/2C13H13N3O3.H2O/c2*14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;/h2*1-3,10H,4-6,14H2,(H,15,17,18);1H2
InChIKey
OTJHSDXKMBRCMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
137.41
TPSA
216.5
LogP / Solubility
WLOGP
-0.77
MLOGP
-0.63
XLogP3
-0.77
Consensus LogP
-0.72
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
