CAS RN: 91300-60-6
6-ANILINO-5,8-QUINOLINEDIONE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS91300-60-6
- Purity/Analytical Methods: >99.0%
91300-60-6 / 6-anilinoquinoline-5,8-dione
Basic Information
CAS
91300-60-6
Multi CAS
Yes
Molecular Formula
C15H10N2O2
Molecular Weight
250.250000
Exact Mass
250.074228
InChI
InChI=1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H
InChIKey
GXIJYWUWLNHKNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.05
TPSA
59.06
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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