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CAS 3682-01-7 Daidzein diacetate molecular structure lightbox
CAS RN: 3682-01-7

Daidzein diacetate

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  • Product code: starshine_CAS3682-01-7
  • Purity/Analytical Methods: >99.0%
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3682-01-7 / [4-(7-acetyloxy-4-oxochromen-3-yl)phenyl] acetate

Standard CAS: 3682-01-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3682-01-7
Multi CAS
Yes
Molecular Formula
C19H14O6
Molecular Weight
338.300000
Exact Mass
338.079038
InChI
InChI=1S/C19H14O6/c1-11(20)24-14-5-3-13(4-6-14)17-10-23-18-9-15(25-12(2)21)7-8-16(18)19(17)22/h3-10H,1-2H3
InChIKey
OHNNFNBOPWLDFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
90.54
TPSA
82.81

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
2.7
Consensus LogP
2.98
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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