CAS RN: 52438-12-7
ISOBUTYRYLSHIKONIN
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS52438-12-7
- Purity/Analytical Methods: >99.0%
52438-12-7 / [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Basic Information
CAS
52438-12-7
Multi CAS
Yes
Molecular Formula
C20H22O6
Molecular Weight
358.400000
Exact Mass
358.141638
InChI
InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1
InChIKey
BVRYLTBIGIAADD-MRXNPFEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95.28
TPSA
100.9
LogP / Solubility
WLOGP
3.33
MLOGP
2.95
XLogP3
4.6
Consensus LogP
3.63
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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