CAS RN: 5327-72-0
1,4-diaminoanthracene-9,10-diol
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS5327-72-0
- Purity/Analytical Methods: >99.0%
5327-72-0 / 1,4-diaminoanthracene-9,10-diol
Basic Information
CAS
5327-72-0
Multi CAS
No
Molecular Formula
C14H12N2O2
Molecular Weight
240.260000
Exact Mass
240.089878
InChI
InChI=1S/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,17-18H,15-16H2
InChIKey
WGOXABJBDOYQFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
H-bond acceptors
4
H-bond donors
4
Molar refractivity
73.61
TPSA
92.5
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
3.5
Consensus LogP
2.78
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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