CAS RN: 43043-74-9

DEOXYSHIKONIN

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13 package records8 with current stock3 grade groups
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  • Product code: starshine_CAS43043-74-9
  • Purity/Analytical Methods: >99.0%
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43043-74-9 / 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione

Standard CAS: 43043-74-9 Multi CAS: Yes

Basic Information

CAS
43043-74-9
Multi CAS
Yes
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
InChI
InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
InChIKey
VOMDIEGPEURZJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.18
TPSA
74.6

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
4.1
Consensus LogP
3.34
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

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
Yes
Synthetic Accessibility
1.5

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