CAS RN: 98751-78-1
(3aR,6S,7aR)-3a,6,7,7a-Tetrahydro-6-hydroxy-6-methyl-3-methylene-2,5(3H,4H)-benzofurandione
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS98751-78-1
- Purity/Analytical Methods: >99.0%
98751-78-1 / (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
Basic Information
CAS
98751-78-1
Multi CAS
Yes
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
InChI
InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1
InChIKey
GFSTVWDPRTWASK-XSSZXYGBSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.37
TPSA
63.6
LogP / Solubility
WLOGP
0.2
MLOGP
0.17
XLogP3
0.1
Consensus LogP
0.16
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
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)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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