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CAS 75590-33-9 Kaerophyllin molecular structure lightbox
CAS RN: 75590-33-9

Kaerophyllin

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Batchno.20260422 5mg Out of stock Inquiry
  • Product code: starshine_CAS75590-33-9
  • Purity/Analytical Methods: >99.0%
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75590-33-9 / (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

Standard CAS: 75590-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75590-33-9
Multi CAS
Yes
Molecular Formula
C21H20O6
Molecular Weight
368.400000
Exact Mass
368.125988
InChI
InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+/t15-/m0/s1
InChIKey
CSKOHFAJPKLSBP-MDNIKOHYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
98.24
TPSA
63.22

LogP / Solubility

WLOGP
3.23
MLOGP
2.86
XLogP3
3.7
Consensus LogP
3.26
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

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
3.5

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