CAS RN: 482-70-2
Chimaphilin
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS482-70-2
- Purity/Analytical Methods: >99.0%
482-70-2 / 2,7-dimethylnaphthalene-1,4-dione
Basic Information
CAS
482-70-2
Multi CAS
Yes
Molecular Formula
C12H10O2
Molecular Weight
186.210000
Exact Mass
186.068080
InChI
InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3
InChIKey
YZACZIYTZCJVSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
2
Molar refractivity
53.6
TPSA
34.14
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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