CAS RN: 30358-88-4

3-O-Acetylhamaudol

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  • Product code: starshine_CAS30358-88-4
  • Purity/Analytical Methods: >99.0%
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30358-88-4 / [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

Standard CAS: 30358-88-4 Multi CAS: Yes

Basic Information

CAS
30358-88-4
Multi CAS
Yes
Molecular Formula
C17H18O6
Molecular Weight
318.320000
Exact Mass
318.110338
InChI
InChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1
InChIKey
ZHMBJOBSCRAOAO-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
82.85
TPSA
85.97

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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