CAS RN: 86533-36-0
Aristolindiquinone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS86533-36-0
- Purity/Analytical Methods: >99.0%
86533-36-0 / 4,5-dihydroxy-3,8-dimethylnaphthalene-1,2-dione
Basic Information
CAS
86533-36-0
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
InChI
InChI=1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13-14H,1-2H3
InChIKey
SJBCQYINLQWMKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.4
TPSA
74.6
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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