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CAS 479-20-9 ATRANORIN molecular structure lightbox
CAS RN: 479-20-9

ATRANORIN

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7 package records7 with current stock2 grade groups
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Batchno.20250629 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS479-20-9
  • Purity/Analytical Methods: >99.0%
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479-20-9 / (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate

Standard CAS: 479-20-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
479-20-9
Multi CAS
Yes
Molecular Formula
C19H18O8
Molecular Weight
374.300000
Exact Mass
374.100168
InChI
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
InChIKey
YLOYKYXNDHOHHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
93.77
TPSA
130.36

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
4.3
Consensus LogP
3.04
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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