CAS RN: 6994-46-3
Solvent Blue 59
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS6994-46-3
- Purity/Analytical Methods: >99.0%
6994-46-3 / 1,4-bis(ethylamino)anthracene-9,10-dione
Basic Information
CAS
6994-46-3
Multi CAS
No
Molecular Formula
C18H18N2O2
Molecular Weight
294.300000
Exact Mass
294.136828
InChI
InChI=1S/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3
InChIKey
JUUJTYPMICHIEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.08
TPSA
58.2
LogP / Solubility
WLOGP
3.33
MLOGP
2.94
XLogP3
4.7
Consensus LogP
3.66
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
