CAS RN: 3568-90-9
deoxylapachol
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS3568-90-9
- Purity/Analytical Methods: >99.0%
3568-90-9 / 2-(3-methylbut-2-enyl)naphthalene-1,4-dione
Basic Information
CAS
3568-90-9
Multi CAS
Yes
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
InChI
InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
InChIKey
OSDFYZPKJKRCRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.23
TPSA
34.14
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
3.8
Consensus LogP
3.37
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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