CAS RN: 1883400-34-7
Ac-CNP
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1883400-34-7
- Purity/Analytical Methods: >99.0%
1883400-34-7 / 5,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]pyrazine-2,3-dicarbonitrile
Basic Information
CAS
1883400-34-7
Multi CAS
No
Molecular Formula
C48H36N6
Molecular Weight
696.800000
Exact Mass
696.300145
SMILES
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=CC=C(C=C4)C5=NC(=C(N=C5C6=CC=C(C=C6)N7C8=CC=CC=C8C(C9=CC=CC=C97)(C)C)C#N)C#N)C
InChI
InChI=1S/C48H36N6/c1-47(2)35-13-5-9-17-41(35)53(42-18-10-6-14-36(42)47)33-25-21-31(22-26-33)45-46(52-40(30-50)39(29-49)51-45)32-23-27-34(28-24-32)54-43-19-11-7-15-37(43)48(3,4)38-16-8-12-20-44(38)54/h5-28H,1-4H3
InChIKey
LNEPRUZQMSZVIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
42
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
215.96
TPSA
79.84
LogP / Solubility
WLOGP
11.77
MLOGP
10.42
XLogP3
11.4
Consensus LogP
11.2
Log S (ESOL)
-11.89
Class (ESOL)
Insoluble
Log S (Ali)
-13.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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