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CAS 465-92-9 MARRUBIIN molecular structure lightbox
CAS RN: 465-92-9

MARRUBIIN

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  • Product code: starshine_CAS465-92-9
  • Purity/Analytical Methods: >99.0%
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465-92-9 / (1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

Standard CAS: 465-92-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
465-92-9
Multi CAS
Yes
Molecular Formula
C20H28O4
Molecular Weight
332.400000
Exact Mass
332.198759
InChI
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
InChIKey
HQLLRHCTVDVUJB-OBHOOXMTSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.19
TPSA
59.67

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
3.7
Consensus LogP
3.57
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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