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CAS 57749-43-6 EQUISETIN molecular structure lightbox
CAS RN: 57749-43-6

EQUISETIN

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  • Product code: starshine_CAS57749-43-6
  • Purity/Analytical Methods: >99.0%
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57749-43-6 / (3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

Standard CAS: 57749-43-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57749-43-6
Multi CAS
Yes
Molecular Formula
C22H31NO4
Molecular Weight
373.500000
Exact Mass
373.225308
InChI
InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18+/t13-,14-,15-,16-,17+,22-/m1/s1
InChIKey
QNQBPPQLRODXET-AIMHRHHOSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
103.85
TPSA
77.84

LogP / Solubility

WLOGP
3.02
MLOGP
2.68
XLogP3
4.1
Consensus LogP
3.27
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

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
5.5

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