CAS RN: 476-70-0
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10 package records5 with current stock2 grade groups
- Product code: starshine_CAS476-70-0
- Purity/Analytical Methods: >99.0%
476-70-0 / (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Basic Information
CAS
476-70-0
Multi CAS
Yes
Molecular Formula
C19H21NO4
Molecular Weight
327.400000
Exact Mass
327.147058
InChI
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
InChIKey
LZJRNLRASBVRRX-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.09
TPSA
62.16
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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![CAS 477-33-8 3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b’]dipyran-9-yl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/477-33-8.gif)
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