CAS RN: 237430-03-4
Alsterpaullone
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6 package records6 with current stock3 grade groups
- Product code: starshine_CAS237430-03-4
- Purity/Analytical Methods: >99.0%
237430-03-4 / 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
Basic Information
CAS
237430-03-4
Multi CAS
No
Molecular Formula
C16H11N3O3
Molecular Weight
293.280000
Exact Mass
293.080041
SMILES
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChIKey
OLUKILHGKRVDCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.72
TPSA
88.03
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
2.4
Consensus LogP
2.83
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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