CAS RN: 82344-82-9
Coelonin
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS82344-82-9
- Purity/Analytical Methods: >99.0%
82344-82-9 / 4-methoxy-9,10-dihydrophenanthrene-2,7-diol
Basic Information
CAS
82344-82-9
Multi CAS
No
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
InChI
InChI=1S/C15H14O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h4-8,16-17H,2-3H2,1H3
InChIKey
OPPGAHUCKDKQJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.17
TPSA
49.69
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
3.1
Consensus LogP
2.83
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 82353-56-8 Carbamic acid, [(1R)-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/82353-56-8.gif)
