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CAS 61263-49-8 Vitexilactone molecular structure lightbox
CAS RN: 61263-49-8

Vitexilactone

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  • Product code: starshine_CAS61263-49-8
  • Purity/Analytical Methods: >99.0%
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61263-49-8 / [4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

Standard CAS: 61263-49-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61263-49-8
Multi CAS
Yes
Molecular Formula
C22H34O5
Molecular Weight
378.500000
Exact Mass
378.240624
InChI
InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1
InChIKey
FBWWXAGANVJTLU-HEXLTJKYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.79
TPSA
72.83

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
3.8
Consensus LogP
3.65
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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