CAS RN: 183626-28-0
(3aR,7aS)-Hexahydro-3a-hydroxy-6(2H)-benzofuranone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS183626-28-0
- Purity/Analytical Methods: >99.0%
183626-28-0 / (3aR,7aS)-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
Basic Information
CAS
183626-28-0
Multi CAS
No
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
SMILES
C1C[C@]2(CCO[C@H]2CC1=O)O
InChI
InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h7,10H,1-5H2/t7-,8+/m0/s1
InChIKey
ZCBQZDMJIVJQLX-JGVFFNPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.16
TPSA
46.53
LogP / Solubility
WLOGP
0.26
MLOGP
0.22
XLogP3
-0.7
Consensus LogP
-0.07
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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