CAS RN: 2101291-07-8
AZD-0284
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2101291-07-8
- Purity/Analytical Methods: >99.0%
2101291-07-8 / (1R)-2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
Basic Information
CAS
2101291-07-8
Multi CAS
No
Molecular Formula
C21H18F6N2O5S
Molecular Weight
524.400000
Exact Mass
524.084062
SMILES
CC(=O)N1CC2=C([C@@H]1C(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)C=CC(=C2)S(=O)(=O)C
InChI
InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1
InChIKey
QYYZXEPEVBXNNA-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
109.6
TPSA
103.78
LogP / Solubility
WLOGP
3.44
MLOGP
3.07
XLogP3
2.3
Consensus LogP
2.94
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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