CAS RN: 7415-78-3
BETA-HYDROXYISOVALERYLSHIKONIN
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS7415-78-3
- Purity/Analytical Methods: >99.0%
7415-78-3 / [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate
Basic Information
CAS
7415-78-3
Multi CAS
Yes
Molecular Formula
C21H24O7
Molecular Weight
388.400000
Exact Mass
388.152203
InChI
InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3
InChIKey
MXANJRGHSFELEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
101.36
TPSA
121.13
LogP / Solubility
WLOGP
2.83
MLOGP
2.52
XLogP3
3.4
Consensus LogP
2.92
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
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)
-3.08
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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