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CAS RN: 23982-76-5
10-chloro-7H-benzimidazo[2,1-a]benzo[de]isoquinolin-7-one
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10 package records6 with current stock2 grade groups
- Product code: starshine_CAS23982-76-5
- Purity/Analytical Methods: >99.0%
23982-76-5 / 7-chloro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
Basic Information
CAS
23982-76-5
Multi CAS
No
Molecular Formula
C18H9ClN2O
Molecular Weight
304.700000
Exact Mass
304.040341
SMILES
C1=CC2=C3C(=C1)C4=NC5=C(N4C(=O)C3=CC=C2)C=C(C=C5)Cl
InChI
InChI=1S/C18H9ClN2O/c19-11-7-8-14-15(9-11)21-17(20-14)12-5-1-3-10-4-2-6-13(16(10)12)18(21)22/h1-9H
InChIKey
ZJESJVGSDQOZAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
20
H-bond acceptors
3
Molar refractivity
90.18
TPSA
34.37
LogP / Solubility
WLOGP
4.25
MLOGP
3.75
XLogP3
4.6
Consensus LogP
4.2
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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