CAS RN: 24502-79-2
(β,β-Dimethylacryl)shikonin
Product Availability
Choose a grade to view its available package options.
9 package records2 with current stock2 grade groups
- Product code: ICTD2118
- Purity/Analytical Methods: >90.0%(HPLC)
24502-79-2 / [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Basic Information
CAS
24502-79-2
Multi CAS
No
Molecular Formula
C21H22O6
Molecular Weight
370.400000
Exact Mass
370.141638
SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
InChI
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3
InChIKey
BATBOVZTQBLKIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.87
TPSA
100.9
LogP / Solubility
WLOGP
3.64
MLOGP
3.22
XLogP3
5
Consensus LogP
3.95
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
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)
-2.4
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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- Product Code: ICTO0503
- Purity/Analytical method: >98.0%(HPLC)
