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CAS 53734-75-1 4-(5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b’]dipyran-3-yl)-1,3-benzenediol molecular structure lightbox
CAS RN: 53734-75-1

4-(5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b’]dipyran-3-yl)-1,3-benzenediol

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Batchno.20251210 5mg Out of stock Inquiry
  • Product code: starshine_CAS53734-75-1
  • Purity/Analytical Methods: >99.0%
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53734-75-1 / 4-(5-methoxy-2,2-dimethyl-8H-pyrano[3,2-g]chromen-7-yl)benzene-1,3-diol

Standard CAS: 53734-75-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53734-75-1
Multi CAS
Yes
Molecular Formula
C21H20O5
Molecular Weight
352.400000
Exact Mass
352.131074
InChI
InChI=1S/C21H20O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-10,22-23H,11H2,1-3H3
InChIKey
LDZFETFUTCHVSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
99.87
TPSA
68.15

LogP / Solubility

WLOGP
4.22
MLOGP
3.74
XLogP3
3.6
Consensus LogP
3.85
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

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
3

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