CAS RN: 330161-87-0
SU 6656
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS330161-87-0
- Purity/Analytical Methods: >99.0%
330161-87-0 / N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
Basic Information
CAS
330161-87-0
Multi CAS
Yes
Molecular Formula
C19H21N3O3S
Molecular Weight
371.500000
Exact Mass
371.130363
InChI
InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
InChIKey
LOGJQOUIVKBFGH-YBEGLDIGSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
101.25
TPSA
82.27
LogP / Solubility
WLOGP
2.64
MLOGP
2.34
XLogP3
2.1
Consensus LogP
2.36
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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
Yes
Log Kp (skin permeation)
-3.11
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
3
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![CAS 330443-74-8 (3aR,8aS)-2-(pyridin-2-yl)-8,8a-dihydro-3aH-indeno[1,2-d]oxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/330443-74-8.gif)
