CAS RN: 126979-84-8
1,2,15,16-tetrahydrotanshiquinone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS126979-84-8
- Purity/Analytical Methods: >99.0%
126979-84-8 / 1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione
Basic Information
CAS
126979-84-8
Multi CAS
No
Molecular Formula
C18H16O3
Molecular Weight
280.300000
Exact Mass
280.109944
SMILES
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C
InChI
InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3
InChIKey
AZIUYJPOBCMPON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
3
Molar refractivity
79.79
TPSA
43.37
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
2.5
Consensus LogP
2.83
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.17
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
3.5
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