CAS RN: 1562-90-9
CELESTINE BLUE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1562-90-9
- Purity/Analytical Methods: >99.0%
1562-90-9 / [7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carbonyl]azanium chloride
Basic Information
CAS
1562-90-9
Multi CAS
No
Molecular Formula
C17H18ClN3O4
Molecular Weight
363.800000
Exact Mass
363.098584
SMILES
CCN(CC)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+].[Cl-]
InChI
InChI=1S/C17H17N3O4.ClH/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22;/h5-8,19H,3-4H2,1-2H3,(H2,18,23);1H
InChIKey
REPMZEQSQQAHJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.18
TPSA
111.02
LogP / Solubility
WLOGP
-2.56
MLOGP
-2.23
XLogP3
-2.56
Consensus LogP
-2.45
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.38
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS1563-80-0
- Purity/Analytical method: >99.0%
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